From ab94e607d6589195037fb0b23e6b118792cbebb2 Mon Sep 17 00:00:00 2001 From: Santi Villalba Date: Mon, 23 Mar 2026 11:33:03 +0000 Subject: [PATCH 01/22] Modernize conda environment (#34) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit * Add initial pixi environment all tests pass, predictions seem to be correct corresponds to a modernized conda environment following best practices * Reorder dependencies for easier read * Add openfold3 as an editable dependency * Sync cuda-python pin between pypi package and the conda environment * Comments Comments Overcommenting issues * Add explicitly a conda yml version of the pixi environment * Improve some wordings * Update pixi lockfile * Vendoring pieces of deepspeed incomplete, we might not need the native sources from upstream commit df59f203f40c8a292dd019ae68c9e6c88f107026 * Swap ninja verification with pytorch's * Vendoring pieces of deepspeed incomplete, we might not need the native sources from upstream commit df59f203f40c8a292dd019ae68c9e6c88f107026 * Use vendored deepspeed evoformer builder Use vendored deepspeed in the attention primitives * Add symlink to vendored deepspeed as in upstream * Vendor also op_builder.__init__ from deepspeed * Import explicitly EvoformerAttnBuilder, avoiding broken introspection magic * Add a ignore mechanism for cutlass detection in vendored deepspeed * Apply cutlass detection workaround and remove all nvidia-cutlass tricks from pixi environment * Remove nvidia-cutlass from openfold-3 dependencies (fix later) * Remove pypi ninja dependency in pixi workspace * No need for cutlass hacks * Add pixi config to .gitattributes * Remove deepspeed hacks for good * Update pixi lockfile * Update pixi conda environment * Remove MKL from pypi dependencies, as it is unused * Remove aria2 from pypi dependencies, unused and not so much of a convenience * Update lockfile Update lockfile * Re-enable pure PyPI install * Disable hack when conda is active * More comments on cutlass python API deprecation and pytorch * Make pixi environments (CPU, CUDA12, CUDA13, for all major platforms) * Increase LMDB map size to make test pass in osx-arm64 * Better comments of TODOs in pixi.toml Better comments of TODOs in pixi.toml Better comments of TODOs in pixi.toml * Pin cuequivariance until test failure is investigated * Move deepspeed to optional dependency also in pyproject * Pyproject: extend python version support * Pyproject: move dependencies table together with optional-dependencies * Pyproject: document future decision on dependency-groups * Pyproject: reformat to consolidate indent to 4 spaces * Pyproject: reorder dependencies for easier read * Pixi: add scipy * Pixi: add comment on CUDA13 * Pixi: make cuequivariance CUDA generic for its conda packages * Pixi: add reminder about devel install * Pyproject: fix and improve readability, add URLs * pixi.toml: make more readable by showing first envs, then base, then variants * pixi.toml: pin deepspeed to 0.18.3, first one with ninja detection fixed * pixi.toml: fully enable aarch64 and cuda13, revamp docs * pixi.lock: update * pixi.toml: add triton to cuequivariance dependencies for CUDA13 * pixi.lock: update * pixi.toml: include pip to allow users to play * pixi.toml: formatting for better readability * pixi.toml: restrict cuequivariance-cu13 to linux-64 until we unpin to >=0.8 * pixi.toml: formatting for better readability * pixi.toml: make pytorch-gpu an isolated environment feature in this way we can more easily express when a package is not ready yet in CF * pixi.toml: add environments that combine mostly pypi-based deps with CUDA from conda * pixi.toml: add openfold3-editable-full and account for lack of cuequivariance for python=3.14 * pixi.toml: brief documentation of the pypi-dominant environments * pixi.toml: add also the dev optional dependency group to openfold3-full * pyproject.toml: pin cuequivariance to <0.8 until we adapt tests * pixi.toml: add kalign to required non-pypi dependencies * pixi.toml: add more bioinformatics tools to non-pypi * pixi.toml: make env setup be part of the deepspeed-build feature * pixi.toml: simplify management of pypi features * pixi.lock: update, all tests pass A100,B300 x CUDA12,CUDA13 * pixi.toml: add table of what works and what needs test * pixi.toml: add tasks for exporting to regular conda environment yamls * conda environments: delete outdated modernized conda env, use new tasks instead * pixi.toml: bump min pixi version * pixi.toml: remove unnecessary comments * pixi.toml: remove unnecessary envvar definition for isolating extension builds * pixi.toml: better definition of maintenance environment pixi.toml: better definition of maintenance environment pixi.toml: better definition of maintenance environment * pixi.toml: add simple task to run test and save rsults to an environment-specific dir * of3: enable pickling regardless of forking strategy and platform * of3: enable multiple data loader workers in osx mps backed * Vendor improved deepspeed builder from upstream PR See: https://github.com/deepspeedai/DeepSpeed/pull/7760 * pixi.lock: update * pixi.toml: remove some comment noise * of3: fix multiprocessing configuration corner case in osx * docker: move outdated example dockerfiles to docker/pixi-examples * examples: add example runner for osx inference * pixi.toml: ensure we get the right pytorch from pypi something smilar should actually be supported in pyproject.toml * pixi.lock: update, fixed torch cuda missmatch in pypi environments * pixi.toml: fix lock export + make default environment be maintenance * pixi.toml: use a more consitent name for environment arg * pixi.lock: update * pixi.toml: workaround for no-default-feature breaking the test task (pixi bug) * pixi.toml: issue with pixi pypi resolution seems solved * Revert "pixi.toml: issue with pixi pypi resolution seems solved" This reverts commit ded3482ef25f82d382ddeb13113e2904540d3841. * pixi.toml: better document problem and workaround * pixi.toml: make the test task present in all relevant environments this I feel makes less surprising its use, as opposed to passing the environment as an arg to a dependent task * pixi.toml: let CUDA13 flow freely * pixi.lock: update for initial pytorch 2.10, cuda 13.1 support * pixi.toml: add safe cuda environments (no accelerators) * of3: remove deepspeed hacks note that there are still some in __init__.py * of3: unvendor deepspeed * pixi.toml: simplify deepspeed dependency after our changes made it to CF/pypi * pixi.toml: remove safe environments as we are not maintaining them * pixi.toml: enable pytorch-coda in cuda 13 env after 2.10 release * pyproject.toml: pin deepspeed to >0.18.5, improved evoformer compilation * Add awscrt to dependencies, missing from recent PR * pixi.toml: setup correctly path to PTXAS_BLACKWELL for triton >=3.6.0 * pixi.toml: add -safe environments, at the moment just without cuequivariance these are also conda-pure environments * pixi.lock: update after consolidation (no vendor, pytorch 2.10 + CF cuda13) * pixi.toml: update outdated comments * updates with GB10 tests (#2) * updates with GB10 tests * cleanup * harmonize * linting data_module.py * speculative changes * pixi.toml: remove safe environments * pixi.lock: update after removal of safe environments * Remove pixi docker examples, to rework * Comment-out workaround for hard to reproduce ABI mismatch problem * pixi.toml: bump pixi, improve conda export by including all env variables * pixi.toml: unpin biotite * pixi.toml: python has its own feature * pixi.toml: bump deepspeed * pyproject.toml: bump deepspeed to version without Evoformer build bug * pixi.toml: detail on workaround * pixi.lock: update * pixi.toml: add example task to update safely the lockfile * pixi.toml: remove kalign2 * tests: fix test depending on unspecified glob return order * pixi.toml: better metadata * docs: wip * pixi.lock: update * Allow to configure multiprocessing start and set safe defaults We would still need to document this for users * Fix capitalization error * Fix capitalization error * Fix typo * pixi.lock: update --------- Co-authored-by: Tim Adler Co-authored-by: Jan DomaƄski --- .gitattributes | 2 + .gitignore | 7 + docs/source/Installation.md | 27 +- .../modern-conda-environments-with-pixi.md | 3 + examples/example_runner_yamls/osx.yaml | 14 + openfold3/__init__.py | 3 +- openfold3/core/data/framework/data_module.py | 80 +- .../data/pipelines/featurization/conformer.py | 4 + openfold3/core/model/primitives/attention.py | 5 - openfold3/hacks.py | 40 - openfold3/tests/__init__.py | 3 +- .../test_preparse_alignments_of3.py | 2 +- openfold3/tests/test_lmdb.py | 2 +- pixi.lock | 21374 ++++++++++++++++ pixi.toml | 450 + pyproject.toml | 143 +- 16 files changed, 22036 insertions(+), 123 deletions(-) create mode 100644 .gitattributes create mode 100644 docs/source/modern-conda-environments-with-pixi.md create mode 100644 examples/example_runner_yamls/osx.yaml delete mode 100644 openfold3/hacks.py create mode 100644 pixi.lock create mode 100644 pixi.toml diff --git a/.gitattributes b/.gitattributes new file mode 100644 index 000000000..887a2c18f --- /dev/null +++ b/.gitattributes @@ -0,0 +1,2 @@ +# SCM syntax highlighting & preventing 3-way merges +pixi.lock merge=binary linguist-language=YAML linguist-generated=true diff --git a/.gitignore b/.gitignore index 4e4836886..feeca27d8 100644 --- a/.gitignore +++ b/.gitignore @@ -16,3 +16,10 @@ cutlass/ # User-specific pre-commit settings .pre-commit-config.yaml + +# pixi environments +.pixi/* +!.pixi/config.toml + +# uv environments +.venv/ diff --git a/docs/source/Installation.md b/docs/source/Installation.md index 96db2da83..c0c245957 100644 --- a/docs/source/Installation.md +++ b/docs/source/Installation.md @@ -30,8 +30,34 @@ to install GPU accelerated {doc}`cuEquivariance attention kernels `, us pip install openfold3[cuequivariance] ``` +### Modern conda environments with pixi + +OpenFold3 can now be installed in conda environments with [pixi](https://pixi.prefix.dev/latest/index.html). + +First [install pixi](https://pixi.prefix.dev/latest/installation/) + +```shell +# Do this once and enjoy pixi for all your future projects! +curl -fsSL https://pixi.sh/install.sh | sh +# Then restart your shell and optionally install pixi completions +``` + +You can simply run openfold in one of the provided environments with pixi: +```shell +pixi run -e openfold3-cpu setup_openfold +pixi run -e openfold3-cpu run_openfold +``` + +We provide the following environments: + - openfold3-cpu (linux-64, linux-aarch64, osx-64,osx-arm64) + - openfold3-cuda12 and openfold-cuda13 (linux-64, linux-aarch64) + +For more information, including rationale, tips and tricks, see [Modern Conda Environments with Pixi](./modern-conda-environments-with-pixi.md). + ### Environment variables +> **Note:** This may need a revision given the pixi managed envs above (JD). + OpenFold may need a few environment variables set so CUDA, compilation, and JIT-built extensions can be found correctly. - `CUDA_HOME` should point to the CUDA installation. On many HPC clusters you will this can be set by loading the appropriate toolchain using environment modules, for example `module load cuda`. If you do not set this you will likely get a `No such file or directory: '/usr/local/cuda/bin/nvcc'` error. @@ -54,7 +80,6 @@ OpenFold may need a few environment variables set so CUDA, compilation, and JIT- - Example: `export LIBRARY_PATH="$(echo "$CUDA_HOME" | sed 's|/cuda/|/math_libs/|')/targets/sbsa-linux/lib:${LIBRARY_PATH:-}"` - ### OpenFold3 Docker Image #### Dockerhub diff --git a/docs/source/modern-conda-environments-with-pixi.md b/docs/source/modern-conda-environments-with-pixi.md new file mode 100644 index 000000000..73b516514 --- /dev/null +++ b/docs/source/modern-conda-environments-with-pixi.md @@ -0,0 +1,3 @@ +# Modern OpenFold conda environments with pixi + + diff --git a/examples/example_runner_yamls/osx.yaml b/examples/example_runner_yamls/osx.yaml new file mode 100644 index 000000000..b40e4432e --- /dev/null +++ b/examples/example_runner_yamls/osx.yaml @@ -0,0 +1,14 @@ +model_update: + presets: + - "predict" + - "pae_enabled" # if using PAE enabled model + # - "low_mem" # for lower memory systems + custom: + settings: + memory: + eval: + # otherwise the current default is wrongly to use deepspeed, even if not available + use_deepspeed_evo_attention: false + +data_module_args: + num_workers: 1 diff --git a/openfold3/__init__.py b/openfold3/__init__.py index 498f8364c..a0db446c7 100644 --- a/openfold3/__init__.py +++ b/openfold3/__init__.py @@ -19,8 +19,6 @@ import gemmi from packaging import version -from . import hacks # noqa: F401 - if version.parse(gemmi.__version__) >= version.parse("0.7.3"): gemmi.set_leak_warnings(False) @@ -32,3 +30,4 @@ # This has weird effects with hanging if libaio is not installed and can # cause restart errors if run is preempted in the middle of autotuning deepspeed.HAS_TRITON = False + # FIXME: do we need this? it is really invasive with other potential users of DS diff --git a/openfold3/core/data/framework/data_module.py b/openfold3/core/data/framework/data_module.py index e0b858918..8956c5d63 100644 --- a/openfold3/core/data/framework/data_module.py +++ b/openfold3/core/data/framework/data_module.py @@ -42,6 +42,9 @@ import dataclasses import enum import logging +import multiprocessing +import platform +import sys import warnings from functools import partial from typing import Any @@ -148,14 +151,78 @@ def get_config_for_mode(self, mode: DatasetMode) -> "MultiDatasetConfig": return self.get_subset(datasets_stage_mask) + class DataModuleConfig(BaseModel): datasets: list[SerializeAsAny[BaseModel]] batch_size: int = 1 num_workers: int = 0 num_workers_validation: int = 0 + multiprocessing_context: str = "openfold-default" data_seed: int = 42 epoch_len: int = 1 + @staticmethod + def safe_multiprocessing_context( + multiprocessing_context: str | None, num_workers: int + ) -> str | None: + """ + Returns multiprocessing start methods with safer/sensible defaults: + - fork when using MPS + - forkserver for linux, matching the new 3.14 default + - default otherwise + + For general info on risks and defaults across platformas and python versions see: + https://docs.pytorch.org/docs/stable/data.html#torch.utils.data.DataLoader + https://docs.pytorch.org/docs/stable/notes/multiprocessing.html#multiprocessing-poison-fork-note + https://docs.python.org/3/library/multiprocessing.html#contexts-and-start-methods + """ + + # Do not bother if not using multiprocessing + if num_workers == 0: + return None + + # Set safe defaults + if multiprocessing_context == "openfold-default": + + # Use fork to create processes when using MPS. See: + # - https://github.com/pytorch/pytorch/issues/70344 + # - https://github.com/pytorch/pytorch/issues/87688 + if platform.system() == "Darwin" and torch.backends.mps.is_available(): + return "fork" + + # Use forkserver in linux + # Backports the new python 3.14 default in previous python versions. + # An alternative for further safety would be "spawn". Avoid "fork". + # See: https://github.com/python/cpython/issues/84559 + if platform.system() == "Linux": + return "forkserver" + + # Use the platform default otherwise - "spawn" at the time of writing + return multiprocessing.get_start_method() + + # Warn about unsafe defaults + else: + if platform.system() == "Darwin" and torch.backends.mps.is_available(): + if multiprocessing_context != "fork": + logger.warning( + f"Using multiprocessing context {multiprocessing_context} on MPS may cause " + "issues. Consider using 'fork' or 'openfold-default' (which resolves to 'fork' on MPS).", + stacklevel=2, + ) + if platform.system() == "Linux": + dangerous_start_method = ( + multiprocessing_context == "fork" or + multiprocessing_context is None and sys.version_info < (3, 14) + ) + if dangerous_start_method: + logger.warning( + "Using 'fork' multiprocessing context in linux may cause issues. Consider using " + "'spawn', 'forkserver' or 'openfold-default' (which resolves to 'forkserver' on linux).", + stacklevel=2, + ) + + return multiprocessing_context + class DataModule(pl.LightningDataModule): """A LightningDataModule class for organizing Datasets and DataLoaders.""" @@ -167,6 +234,7 @@ def __init__(self, data_module_config: DataModuleConfig) -> None: self.batch_size = data_module_config.batch_size self.num_workers = data_module_config.num_workers self.num_workers_validation = data_module_config.num_workers_validation + self.multiprocessing_context = data_module_config.multiprocessing_context self.data_seed = data_module_config.data_seed self.next_data_seed = data_module_config.data_seed self.epoch_len = data_module_config.epoch_len @@ -433,8 +501,17 @@ def generate_dataloader(self, mode: DatasetMode, sampler: Sampler | None = None) # instead of pl.seed_everything(workers=True), so this function is # passed explicitly here. worker_init_fn = partial(pl_worker_init_function, rank=self.global_rank) + + # Set a sensible default for multiprocesssing start method + # depending on platform and python version. + multiprocessing_context = DataModuleConfig.safe_multiprocessing_context( + self.multiprocessing_context, num_workers + ) + logger.debug( - f"Creating {mode} dataloader: num_workers={num_workers}, " + f"Creating {mode} dataloader: " + f"num_workers={num_workers}, " + f"multiprocessing_context={multiprocessing_context}, " f"rank={self.global_rank}." ) return DataLoader( @@ -445,6 +522,7 @@ def generate_dataloader(self, mode: DatasetMode, sampler: Sampler | None = None) collate_fn=openfold_batch_collator, generator=self.generators[mode], worker_init_fn=worker_init_fn, + multiprocessing_context=multiprocessing_context, ) def train_dataloader(self) -> DataLoader: diff --git a/openfold3/core/data/pipelines/featurization/conformer.py b/openfold3/core/data/pipelines/featurization/conformer.py index 7d0f41add..711d9593e 100644 --- a/openfold3/core/data/pipelines/featurization/conformer.py +++ b/openfold3/core/data/pipelines/featurization/conformer.py @@ -108,6 +108,10 @@ def featurize_reference_conformers_of3( coords = conf.GetAtomPosition(atom.GetIdx()) mol_ref_mask.append(int(atom.GetBoolProp("annot_used_atom_mask"))) mol_ref_pos.append(coords) + # Some PyPI installations crash here due to ABI mismatch between RDKit and PyTorch + # Leaving a quick fix commented (beware, moving into slow python land) + # Remove if nobody else hits the problem + # mol_ref_pos.append([coords.x, coords.y, coords.z]) # Atom elements (0-indexed) element_symbol = atom.GetSymbol() diff --git a/openfold3/core/model/primitives/attention.py b/openfold3/core/model/primitives/attention.py index 4842c16de..7b3f8eb70 100644 --- a/openfold3/core/model/primitives/attention.py +++ b/openfold3/core/model/primitives/attention.py @@ -507,11 +507,6 @@ def _deepspeed_evo_attn( biases: List of biases that broadcast to [*, H, Q, K] """ - from openfold3 import hacks - - hacks.prep_deepspeed() - hacks.prep_cutlass() - if not ds4s_is_installed: raise ValueError( "_deepspeed_evo_attn requires that DeepSpeed be installed " diff --git a/openfold3/hacks.py b/openfold3/hacks.py deleted file mode 100644 index 189b7d945..000000000 --- a/openfold3/hacks.py +++ /dev/null @@ -1,40 +0,0 @@ -import importlib -import os -from pathlib import Path - -PLACEHOLDER_PATH = "placeholder" - - -def prep_deepspeed(): - # deepspeed requires the envvar set, but doesn't care about value - # if already set (i.e. local cutlass setup), retain existing value - os.environ["CUTLASS_PATH"] = os.environ.get("CUTLASS_PATH", PLACEHOLDER_PATH) - - -def prep_cutlass(): - cutlass_lib_is_installed = importlib.util.find_spec("cutlass_library") is not None - cutlass_path = Path(os.environ.get("CUTLASS_PATH", PLACEHOLDER_PATH)) - - # TODO: This check is for backward compatibility with the old local cutlass setup. - # Remove this and use pip installation only in the future. - if not cutlass_lib_is_installed: - if not cutlass_path.exists(): - raise OSError( - "CUTLASS_PATH environment variable is not set to a valid path, " - "and cutlass_library is not installed. Please install nvidia-cutlass" - "via pip or set CUTLASS_PATH to the root of a local cutlass clone." - ) - - return - - # apparently need to set the headers for cutlass - import cutlass_library - - headers_dir = Path(cutlass_library.__file__).parent / "source/include" - cpath = os.environ.get("CPATH", "") - # TODO: technically, this test should be a little fancier - if str(headers_dir.resolve()) not in cpath: - if cpath: - cpath += ":" - - os.environ["CPATH"] = cpath + str(headers_dir.resolve()) diff --git a/openfold3/tests/__init__.py b/openfold3/tests/__init__.py index 0e41df04b..090c0f6b3 100644 --- a/openfold3/tests/__init__.py +++ b/openfold3/tests/__init__.py @@ -14,8 +14,6 @@ import importlib -from openfold3 import hacks # noqa: F401 - if importlib.util.find_spec("deepspeed") is not None: import deepspeed @@ -23,3 +21,4 @@ # This is a hack to prevent deepspeed from doing the triton matmul autotuning # I'm not sure why it's doing this by default, but it's causing the tests to hang deepspeed.HAS_TRITON = False + # FIXME: potentially too invasive with other libraries, see also comments up about libaio diff --git a/openfold3/tests/scripts/data_preprocessing/test_preparse_alignments_of3.py b/openfold3/tests/scripts/data_preprocessing/test_preparse_alignments_of3.py index 318e5fd2b..7a0253c08 100644 --- a/openfold3/tests/scripts/data_preprocessing/test_preparse_alignments_of3.py +++ b/openfold3/tests/scripts/data_preprocessing/test_preparse_alignments_of3.py @@ -62,7 +62,7 @@ def test_preparse_databases(self, cli_runner, tmp_path): # Check that npz files were created for both chains npz_files = list(tmp_path.glob("*.npz")) - assert [f.name for f in npz_files] == ["2q2k_B.npz", "2q2k_A.npz"] + assert set([f.name for f in npz_files]) == {"2q2k_B.npz", "2q2k_A.npz"} # Check contents of one npz file npz_data = np.load(tmp_path / "2q2k_A.npz", allow_pickle=True) diff --git a/openfold3/tests/test_lmdb.py b/openfold3/tests/test_lmdb.py index 29f367b63..7fab2e329 100644 --- a/openfold3/tests/test_lmdb.py +++ b/openfold3/tests/test_lmdb.py @@ -66,7 +66,7 @@ def test_lmdb_roundtrip(self, tmp_path): # Create LMDB test_lmdb_dir = tmp_path / "test_lmdb" - map_size = 20 * 1024 + map_size = 200 * 1024 convert_datacache_to_lmdb(test_config_json, test_lmdb_dir, map_size) # read lmdb diff --git a/pixi.lock b/pixi.lock new file mode 100644 index 000000000..3bfa8b8ba --- /dev/null +++ b/pixi.lock @@ -0,0 +1,21374 @@ +version: 6 +environments: + default: + channels: + - url: https://conda.anaconda.org/conda-forge/ + - url: https://conda.anaconda.org/bioconda/ + indexes: + - https://pypi.org/simple + options: + pypi-prerelease-mode: if-necessary-or-explicit + packages: + linux-64: + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-20_gnu.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_9.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.2.25-hbd8a1cb_0.conda + - conda: 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If you have not pixi installed, please follow the instructions here: +# https://pixi.sh/latest/installation/ +# Which in linux boils down to run: +# curl -fsSL https://pixi.sh/install.sh | sh +# Optionally, please install shell completions. +# Then restart your shell. +# +# Platforms and hardware support +# ------------------------------ +# We support linux-64, linux-aarch64, osx-64 and osx-arm64 platforms and provide the following environments: +# - default: an environment to maintain the rest of environments +# - openfold3-cpu: base environment without CUDA, to enable developing without GPU +# - openfold3-cuda12 and openfold-cuda13: environments with cuda, deepspeed and cuequivariance +# - openfold3-cuda12-pypi and openfold-cuda13-pypi: environments with python and cuda from conda, +# everything else from pypi +# keeping the environments as sane and consistent as possible +# (useful if requiring deps not yet in conda-forge) +# +# The current environments pass all inference tests available in each platform. +# (aarch64 and osx-64 are untested at the moment). +# The GPU versions work at least from NVIDIA Ampere to Blackwell microarchitectures +# +---------------+------------+------------+------------+------------+ +# | Linux | x64 | x64 | aarch64 | aarch64 | +# | | conda | pypi | conda | pypi | +# +---------------+------------+------------+------------+------------+ +# | A100 cuda12 | works | works | to test | to test | +# | A100 cuda13 | works | works | to test | to test | +# | H100 cuda12 | to test | to test | to test | to test | +# | H100 cuda13 | to test | to test | to test | to test | +# | B300 cuda12 | works | works | to test | to test | +# | B300 cuda13 | works | works | to test | to test | +# | GB10 cuda12 | n/a | n/a | works | works | +# | GB10 cuda13 | n/a | n/a | works | works | +# | CPU | works | n/a | to test | n/a | +# +---------------+------------+------------+------------+------------+ +# * works = "works for me" +# * to test = "have not tried yet, but environment resolves" +# +# Using the environments +# ---------------------- +# Change to the openfold-3 directory and run any command using the pixi shim. +# pixi run -e openfold3-cuda12 pytest -v . +# pixi run run_openfold +# +# If you want to run out of the openfold-3 environment, there are multiple options: +# use `pixi shell` to allow running out of the directory and saving prefixing with "pixi run". +# use detached environments or specify a different manifest location +# hold tight for pixi's environment registry feature: https://github.com/prefix-dev/pixi/pull/5277 +# +# If you prefer to use conda, the environments can be exported to regular conda YAMLs: +# pixi run export-conda openfold3-cuda12 linux-64 +# pixi run export-conda-all +# Note that at the moment this does not export environment variable definitions +# which we use for isolating deepspeed extension building. +# +# Also conda-lock files can be exported +# pixi run export-conda openfold3-cuda12 +# pixi run export-conda-all +# Note that all environment variables (skip cutlass detection and deepspeed build isolation) +# need to be setup manually for these environments. We hope that soon we will be able +# to export the whole environment variable setup together with these conda environments. +# + +[workspace] +name = "openfold3" +authors = ["OpenFold Team "] +channels = ["conda-forge", "bioconda"] +platforms = ["linux-64", "linux-aarch64", "osx-64", "osx-arm64"] +version = "0.4.0" + +# as we use task.default-environment +# hoping for environment markers to also come to conda dependencies, as it would help simplifying this toml +# https://github.com/prefix-dev/pixi/blob/main/CHANGELOG.md#-highlights-1 +requires-pixi = ">=0.64" + +# --- Environments + +[environments] +default = { features = [ "python", "pixi-to-conda-lock" ] } +openfold3-cpu = { no-default-feature = true, features = [ + "python", + "openfold3-cpu", + "pytorch-conda", + "openfold3-editable", + "tests" +] } +openfold3-cuda12 = { no-default-feature = true, features = [ + "python", + "openfold3-cpu", + "cuda12", + "pytorch-conda-cuda", + "deepspeed", + "deepspeed-build", + "cuequivariance-cuda12", + "openfold3-editable", + "tests" +] } +openfold3-cuda13 = { no-default-feature = true, features = [ + "python", + "openfold3-cpu", + "cuda13", + "pytorch-conda-cuda", + "deepspeed", + "deepspeed-build", + "cuequivariance-cuda13", + "openfold3-editable", + "tests" +] } +openfold3-cuda12-pypi = { no-default-feature = true, features = [ + "python", + "cuda12", + "pytorch-pypi-cuda12", + "not-in-pypi", + "deepspeed-build", + "cuequivariance-cuda12", + "openfold3-editable-full", + "tests" +] } +openfold3-cuda13-pypi = { no-default-feature = true, features = [ + "python", + "cuda13", + "pytorch-pypi-cuda13", + "not-in-pypi", + "deepspeed-build", + "cuequivariance-cuda13", + "openfold3-editable-full", + "tests" +] } + +# Maybe we should have solve-groups, but how to conciliate between e.g. cu12 and cu13? +# N.B. at the moment all these are editable installs + +# --- CPU dependencies (excluding torch-related) + +# --- OpenFold3 in editable mode +# The goal here would be to avoid getting anything installed from pypi in this step. +# We should be able to provide envs with non-editable installs (e.g., prod vs devel) + +[feature.openfold3-editable.pypi-dependencies] +openfold3 = { path = ".", editable = true } + +[feature.openfold3-editable-full.target.linux.dependencies] +# No compatible wheels for cuequivariance<0.8, python 3.14 and linux-aarch64 +python = "<3.14" + +[feature.openfold3-editable-full.pypi-dependencies] +openfold3 = { path = ".", editable = true, extras = ["deepspeed", "dev"] } + +#[feature.kalign.pypi-dependencies] +#kalign-python = "*" + +[feature.not-in-pypi.target.linux.dependencies] +hmmer = "*" +hhsuite = "*" +# func_timeout does not get resolved by pixi from pypi if running pixi in osx +# see: https://pypi.org/project/func-timeout/#description +# if we remove this, we fail to solve the environment with: +# Error: × failed to solve the pypi requirements of environment 'openfold3-cuda12-pypi' for platform 'linux-aarch64' +# ╰─▶ build dispatch initialization failed: there is no compatible Python interpreter for 'osx-arm64' +func_timeout = "*" + + +[feature.python.dependencies] +python = "*" +# Enable evil post-modifications, also pixi-to-conda-lock +# (pixi joint pypi/conda resolution is too good and does not allow sometimes necessary evil) +pip = "*" + + +[feature.openfold3-cpu.dependencies] + +# Explicit basics that could get anyway installed +numpy = "*" +scipy = "*" +pandas = "*" + +# --- More ML +ml-collections = "*" + +# --- Handling molecules +rdkit = "*" +biotite = ">=1.6" +pdbeccdutils = "*" + +# --- Bioinformatics & Workflows +hmmer = "*" +hhsuite = "*" +snakemake = "*" + +# --- Misc +pyyaml = "*" +ijson = "*" +memory_profiler = "*" +wandb = "*" +func_timeout = "*" +tqdm = "*" +typing-extensions = "*" +python-lmdb = "*" + +# --- Downloading stuff +requests = "*" +awscli = "*" +awscrt = "*" +boto3 = "*" +aria2 = "*" + +# --- Testing +pytest = "*" +pytest-xdist = "*" +pytest-cov = "*" +pytest-benchmark = "*" + +# --- Dev and documentation optionals +# We do not put on a feature to avoid combinatorial explosion. +ruff = "*" +sphinx = "*" +myst-parser = "*" +furo = "*" + +[feature.openfold3-cpu.target.linux-64.dependencies] +mkl = "*" + +# --- Pytorch & Cuda + +[feature.pytorch-conda-cuda.dependencies] +pytorch-lightning = "*" +pytorch-gpu = "*" + +[feature.pytorch-conda.dependencies] +pytorch-lightning = "*" +pytorch = "*" + +[feature.pytorch-pypi-cuda12.pypi-dependencies] +pytorch-lightning = "*" +torch = { version = "*", index = "https://download.pytorch.org/whl/cu129" } + +[feature.pytorch-pypi-cuda13.pypi-dependencies] +pytorch-lightning = "*" +torch = { version = "*", index = "https://download.pytorch.org/whl/cu130" } + +[feature.cuda12] + + platforms = ["linux-64", "linux-aarch64"] + + [feature.cuda12.system-requirements] + cuda = "12.0" + + [feature.cuda12.dependencies] + cuda-version = ">=12,<13" + + [feature.cuda12.activation] + env.TRITON_PTXAS_PATH = "$CONDA_PREFIX/bin/ptxas" + env.TRITON_PTXAS_BLACKWELL_PATH = "$TRITON_PTXAS_PATH" + +[feature.cuda13] + + platforms = ["linux-64", "linux-aarch64"] + + [feature.cuda13.system-requirements] + cuda = "13.0" + + [feature.cuda13.dependencies] + cuda-version = ">=13,<14" + + [feature.cuda13.activation] + env.TRITON_PTXAS_PATH = "$CONDA_PREFIX/bin/ptxas" + env.TRITON_PTXAS_BLACKWELL_PATH = "$TRITON_PTXAS_PATH" + + +# --- DeepSpeed + +[feature.deepspeed] + + # N.B. aarch64 is not officially supported (yet), but seems to be working (for OF3-used primitives at least) + platforms = ["linux-64", "linux-aarch64"] + + # aarch64 is not built in CF, so at the moment installing from sdist and crossing fingers + [feature.deepspeed.target.linux-64.dependencies] + deepspeed = ">=0.18.7" + [feature.deepspeed.target.linux-aarch64.pypi-dependencies] + deepspeed = ">=0.18.7" + + [feature.deepspeed-build.dependencies] + # These are only needed to build local extensions the first time + # Think on whether we want to delete them afterward and how it would play with the user + ninja = "*" + cutlass = "*" + cuda-minimal-build = "*" + libcusparse-dev = "*" + libcublas-dev = "*" + libcusolver-dev = "*" + libcurand-dev = "*" + + [feature.deepspeed-build.activation] + # Trick deepspeed - we could also point to $CONDA_PREFIX + env.CUTLASS_PATH = "DS_IGNORE_CUTLASS_DETECTION" + # --- Isolating completely the environment, including built extensions + # Note that this might not play well with advanced users or people who do not want to recompile + # So we likely do not want to enforce it or document it well + + # Change triton cache to be isolated + env.TRITON_CACHE_DIR = "$CONDA_PREFIX/caches/triton" + # Change torch extensions cache, used by deepspeed, to be isolated + env.TORCH_EXTENSIONS_DIR = "$CONDA_PREFIX/caches/torch_extensions" + + +# --- CuEquivariance +# https://developer.nvidia.com/cuequivariance#section-get-started +# +# Problems (2026/01/13) +# -------------------- +# 1) Missing conda packages for cuequivariance kernels +# In CF we have cuequivariance and cuequivariance-torch +# At the moment the optimized kernels are not distributed in conda-forge +# * cuequivariance-ops-torch-cu12 +# There are no sources and LICENSE does not allow to redistribute wheels, so not very CF friednly. +# This install some other libs from pypi: +# * cuequivarance-ops-cu12 +# * nvidia-cublas-cu12 +# With cublas being the problematic one - also packaged in CF but not clobbering +# We would need to also package this in conda-forge +# See also: https://github.com/NVIDIA/cuEquivariance/issues/218 +# +# 2) Tests fail with cuequivariance >=0.8, need to assess + pinning in the meantime +# 2.1) No aarch wheel for cuequivariance-ops-torch-cu13 <0.8 +# + +[feature.cuequivariance-cuda12.target.linux-64.pypi-dependencies] +cuequivariance = "<0.8" +cuequivariance-torch = "<0.8" +cuequivariance-ops-torch-cu12 = "<0.8" + +[feature.cuequivariance-cuda13.target.linux-64.pypi-dependencies] +cuequivariance = "<0.8" +cuequivariance-torch = "<0.8" +cuequivariance-ops-torch-cu13 = "<0.8" + +# --- Tasks + +[feature.pixi-to-conda-lock.pypi-dependencies] +pixi-to-conda-lock = ">=0.4.3" +# we were hitting a bug for all environments that bring pytorch from pytorch indices +# see https://github.com/basnijholt/pixi-to-conda-lock/pull/12 + + +[tasks] + +export-conda.args = [ + { "arg" = "environment", "default" = "openfold3-cpu" }, + { "arg" = "platform", "default" = "linux-64" }, +] +export-conda.cmd = [ + "echo", + "# Pixi generated this environment, please do not edit manually.", + ">$PIXI_PROJECT_ROOT/environments/{{ environment }}_{{ platform }}.yml", + "&&", + "pixi", + "workspace", + "export", + "conda-environment", + "--environment", + "{{ environment }}", + "--platform", + "{{ platform }}", + ">>$PIXI_PROJECT_ROOT/environments/{{ environment }}_{{ platform }}.yml", +] + +export-conda-all.depends-on = [ + { task = "export-conda", args = [ { environment = "openfold3-cpu" }, { platform = "linux-64" } ]}, + { task = "export-conda", args = [ { environment = "openfold3-cpu" }, { platform = "linux-aarch64" } ]}, + { task = "export-conda", args = [ { environment = "openfold3-cpu" }, { platform = "osx-64" } ]}, + { task = "export-conda", args = [ { environment = "openfold3-cpu" }, { platform = "osx-arm64" } ]}, + { task = "export-conda", args = [ { environment = "openfold3-cuda12" }, { platform = "linux-64" } ]}, + { task = "export-conda", args = [ { environment = "openfold3-cuda12" }, { platform = "linux-aarch64" } ]}, + { task = "export-conda", args = [ { environment = "openfold3-cuda12" }, { platform = "osx-64" } ]}, + { task = "export-conda", args = [ { environment = "openfold3-cuda12" }, { platform = "osx-arm64" } ]}, + { task = "export-conda", args = [ { environment = "openfold3-cuda12-pypi" }, { platform = "linux-64" } ]}, + { task = "export-conda", args = [ { environment = "openfold3-cuda12-pypi" }, { platform = "linux-aarch64" } ]}, + { task = "export-conda", args = [ { environment = "openfold3-cuda12-pypi" }, { platform = "osx-64" } ]}, + { task = "export-conda", args = [ { environment = "openfold3-cuda12-pypi" }, { platform = "osx-arm64" } ]}, + { task = "export-conda", args = [ { environment = "openfold3-cuda13" }, { platform = "linux-64" } ]}, + { task = "export-conda", args = [ { environment = "openfold3-cuda13" }, { platform = "linux-aarch64" } ]}, + { task = "export-conda", args = [ { environment = "openfold3-cuda13" }, { platform = "osx-64" } ]}, + { task = "export-conda", args = [ { environment = "openfold3-cuda13" }, { platform = "osx-arm64" } ]}, + { task = "export-conda", args = [ { environment = "openfold3-cuda13-pypi" }, { platform = "linux-64" } ]}, + { task = "export-conda", args = [ { environment = "openfold3-cuda13-pypi" }, { platform = "linux-aarch64" } ]}, + { task = "export-conda", args = [ { environment = "openfold3-cuda13-pypi" }, { platform = "osx-64" } ]}, + { task = "export-conda", args = [ { environment = "openfold3-cuda13-pypi" }, { platform = "osx-arm64" } ]}, +] + +export-conda-lock.args = [ + { "arg" = "environment", "default" = "openfold3-cpu" }, +] +export-conda-lock.cmd = [ + "pixi-to-conda-lock", + "$PIXI_PROJECT_ROOT/pixi.lock", + "--output", + "$PIXI_PROJECT_ROOT/environments", + "--environment", + "{{ environment }}" + # For this one I feel we need pixi.lock to contain variables and pixi-to-conda-lock to support + # (or maybe for pixi-to-conda-lock to read from pixi.toml instead) +] + +export-conda-lock-all.depends-on = [ + { task = "export-conda-lock", args = [ { environment = "openfold3-cpu" } ]}, + { task = "export-conda-lock", args = [ { environment = "openfold3-cuda12" } ]}, + { task = "export-conda-lock", args = [ { environment = "openfold3-cuda12-pypi" } ]}, + { task = "export-conda-lock", args = [ { environment = "openfold3-cuda13" } ]}, + { task = "export-conda-lock", args = [ { environment = "openfold3-cuda13-pypi" } ]}, +] + + +# Running a task on an environment will not work unless the task is defined in one of its features. +# See: https://github.com/prefix-dev/pixi/issues/5380 +[feature.tests] +tasks.test.cmd = [ + "mkdir", + "-p", + "$PIXI_PROJECT_ROOT/test-results/{{ pixi.environment.name }}_{{ pixi.platform }}", + "&&", + "python", + "-m", + "pytest", + "-v", + ".", + "&>$PIXI_PROJECT_ROOT/test-results/{{ pixi.environment.name }}_{{ pixi.platform }}/tests_{{ pixi.environment.name }}_{{ pixi.platform }}.log" +] + +# This workspace is massive and pushes makes pixi push the limits of the system +# This is an example update command which should work regardless of user OSX setup +tasks.safe-but-slow-update.cmd = [ + "pixi", + "update", + # This and --tls-no-verify can help with SSL struggles in corporate environments + "--tls-root-certs", + "all", + # These can help avoiding running out of system resources (e.g., file handles in osx, greedy pixi...) + "--concurrent-downloads", + "20", + "--concurrent-solves", + "4" +] diff --git a/pyproject.toml b/pyproject.toml index 6837874bd..5a5d4c690 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -6,103 +6,106 @@ build-backend = "setuptools.build_meta" [project] name = "openfold3" version = "0.4.0" -dependencies = [ - "awscli", - "awscrt", - "torch",# ==2.5.1", - "pytorch-lightning >=2.1", - "numpy", - "pandas", - "PyYAML", - "requests", - "scipy", - "tqdm", - "typing-extensions", - "wandb", - "ml-collections", - "mkl", - "aria2", - "biotite", - "rdkit", - "boto3", - "memory_profiler", - "func_timeout", - "lmdb", # == 1.6 # This verison might be required to avoid Error during training - "ijson", - "deepspeed", - "pdbeccdutils", - # For cutlass >=4, import library is cutlass_cppgen, but deepspeed is - # currently using cutlass. - "nvidia-cutlass <4", - "kalign-python", - - # additional pins - - # Pinned cutlass <4 calls from cuda.__version__, which was removed when - # cuda-python went fully metapackage - "cuda-python <12.9.1", -] authors = [ - {name = "OpenFold Team", email = "support@openfold.io" } + { name = "OpenFold Team", email = "support@openfold.io" } ] description = "OpenFold's Biological Structure Prediction Model based on DeepMind's AlphaFold 3" readme = "README.md" -requires-python = ">=3.10" license = { text = "Apache-2.0" } classifiers = [ "License :: OSI Approved :: Apache Software License", "Operating System :: POSIX :: Linux", "Programming Language :: Python :: 3.10", + "Programming Language :: Python :: 3.11", + "Programming Language :: Python :: 3.12", + "Programming Language :: Python :: 3.13", + "Programming Language :: Python :: 3.14", "Topic :: Scientific/Engineering :: Artificial Intelligence", ] +urls.Homepage = "https://openfold.io/" +urls.Documentation = "https://openfold-3.readthedocs.io/en/latest/" +urls.Repository = "https://github.com/aqlaboratory/openfold-3" +urls.Issues = "https://github.com/aqlaboratory/openfold-3/issues" -[project.urls] -Repository = "https://github.com/aqlaboratory/openfold-3" +scripts.run_openfold = "openfold3.run_openfold:cli" +scripts.setup_openfold = "openfold3.setup_openfold:main" + +requires-python = ">=3.10" +dependencies = [ + "numpy", + "scipy", + "pandas", + "torch", # ==2.5.1", + "ml-collections", + "pytorch-lightning >=2.1", + "biotite", + "rdkit", + "pdbeccdutils", + "kalign-python", + "requests", + "awscli", + "awscrt", + "boto3", + "PyYAML", + "ijson", + "memory_profiler", + "wandb", + "func_timeout", + "tqdm", + "typing-extensions", + "lmdb", # == 1.6 # This verison might be required to avoid Error during training +] -[project.scripts] -run_openfold="openfold3.run_openfold:cli" -setup_openfold="openfold3.setup_openfold:main" +optional-dependencies.dev = [ + "pytest", + "pytest-xdist", + "pytest-cov", + "pytest-benchmark", + "ruff", + + # used for documentation + "sphinx", + "myst-parser", + "furo" +] +optional-dependencies.cuequivariance = [ + "cuequivariance>=0.6.1,<0.8", + "cuequivariance-ops-torch-cu12>=0.6.1,<0.8", + "cuequivariance-torch>=0.6.1,<0.8", + "torch>=2.7", +] +optional-dependencies.deepspeed = [ + "deepspeed>=0.18.7", +] +# Let's take a decision if these are optional-dependencies or dependency-groups +# See: https://github.com/astral-sh/uv/issues/9011 +# Leaving here to not break ongoing docker revamp efforts [dependency-groups] test = [ - "pytest", - "ruff", - "awscli", - "aria2", - "pytest-xdist", - "pytest-cov", - "pytest-benchmark", - "debugpy", + "pytest", + "ruff", + "awscli", + "aria2", + "pytest-xdist", + "pytest-cov", + "pytest-benchmark", + "debugpy", ] -[project.optional-dependencies] -dev = [ - "pytest", - "ruff", - # used for documentation - "sphinx", - "myst-parser", - "furo" -] -cuequivariance = [ - "cuequivariance>=0.6.1", - "cuequivariance-ops-torch-cu12>=0.6.1", - "cuequivariance-torch>=0.6.1", - "torch>=2.7", -] [tool.setuptools] include-package-data = true [tool.setuptools.packages.find] where = ["."] -include = ["openfold3*", "scripts*"] +include = ["openfold3*", "scripts*"] [tool.setuptools.package-data] openfold3 = [ - "projects/*/config/*.yml", - "tests/test_data/**/*", - "scripts/*.sh" + "projects/*/config/*.yml", + "tests/test_data/**/*", + "scripts/*.sh" ] # much of the cibuildwheel config taken from benfred/implicit From ce70ebb2feb1230bbcded49aa183981a08acd44f Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Mon, 23 Mar 2026 05:03:09 -0700 Subject: [PATCH 02/22] fix linter problems --- openfold3/core/data/framework/data_module.py | 39 ++++++++++++------- .../data/pipelines/featurization/conformer.py | 3 +- 2 files changed, 26 insertions(+), 16 deletions(-) diff --git a/openfold3/core/data/framework/data_module.py b/openfold3/core/data/framework/data_module.py index 8956c5d63..57d962ef3 100644 --- a/openfold3/core/data/framework/data_module.py +++ b/openfold3/core/data/framework/data_module.py @@ -151,7 +151,6 @@ def get_config_for_mode(self, mode: DatasetMode) -> "MultiDatasetConfig": return self.get_subset(datasets_stage_mask) - class DataModuleConfig(BaseModel): datasets: list[SerializeAsAny[BaseModel]] batch_size: int = 1 @@ -163,7 +162,7 @@ class DataModuleConfig(BaseModel): @staticmethod def safe_multiprocessing_context( - multiprocessing_context: str | None, num_workers: int + multiprocessing_context: str | None, num_workers: int ) -> str | None: """ Returns multiprocessing start methods with safer/sensible defaults: @@ -171,7 +170,8 @@ def safe_multiprocessing_context( - forkserver for linux, matching the new 3.14 default - default otherwise - For general info on risks and defaults across platformas and python versions see: + For general info on risks and defaults across platforms + and python versions see: https://docs.pytorch.org/docs/stable/data.html#torch.utils.data.DataLoader https://docs.pytorch.org/docs/stable/notes/multiprocessing.html#multiprocessing-poison-fork-note https://docs.python.org/3/library/multiprocessing.html#contexts-and-start-methods @@ -183,7 +183,6 @@ def safe_multiprocessing_context( # Set safe defaults if multiprocessing_context == "openfold-default": - # Use fork to create processes when using MPS. See: # - https://github.com/pytorch/pytorch/issues/70344 # - https://github.com/pytorch/pytorch/issues/87688 @@ -202,22 +201,32 @@ def safe_multiprocessing_context( # Warn about unsafe defaults else: - if platform.system() == "Darwin" and torch.backends.mps.is_available(): - if multiprocessing_context != "fork": - logger.warning( - f"Using multiprocessing context {multiprocessing_context} on MPS may cause " - "issues. Consider using 'fork' or 'openfold-default' (which resolves to 'fork' on MPS).", - stacklevel=2, - ) + if ( + platform.system() == "Darwin" + and torch.backends.mps.is_available() + and multiprocessing_context != "fork" + ): + logger.warning( + "Using multiprocessing context " + f"{multiprocessing_context} on MPS may cause " + "issues. Consider using 'fork' or " + "'openfold-default' (which resolves to " + "'fork' on MPS).", + stacklevel=2, + ) if platform.system() == "Linux": dangerous_start_method = ( - multiprocessing_context == "fork" or - multiprocessing_context is None and sys.version_info < (3, 14) + multiprocessing_context == "fork" + or multiprocessing_context is None + and sys.version_info < (3, 14) ) if dangerous_start_method: logger.warning( - "Using 'fork' multiprocessing context in linux may cause issues. Consider using " - "'spawn', 'forkserver' or 'openfold-default' (which resolves to 'forkserver' on linux).", + "Using 'fork' multiprocessing context " + "in linux may cause issues. Consider " + "using 'spawn', 'forkserver' or " + "'openfold-default' (which resolves to " + "'forkserver' on linux).", stacklevel=2, ) diff --git a/openfold3/core/data/pipelines/featurization/conformer.py b/openfold3/core/data/pipelines/featurization/conformer.py index 711d9593e..334ce6349 100644 --- a/openfold3/core/data/pipelines/featurization/conformer.py +++ b/openfold3/core/data/pipelines/featurization/conformer.py @@ -108,7 +108,8 @@ def featurize_reference_conformers_of3( coords = conf.GetAtomPosition(atom.GetIdx()) mol_ref_mask.append(int(atom.GetBoolProp("annot_used_atom_mask"))) mol_ref_pos.append(coords) - # Some PyPI installations crash here due to ABI mismatch between RDKit and PyTorch + # Some PyPI installations crash here due to + # ABI mismatch between RDKit and PyTorch # Leaving a quick fix commented (beware, moving into slow python land) # Remove if nobody else hits the problem # mol_ref_pos.append([coords.x, coords.y, coords.z]) From 9b1749c4765902f6eeb86ba9ca2f37e1db8efc34 Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Mon, 23 Mar 2026 05:03:27 -0700 Subject: [PATCH 03/22] add pre-commit --- pixi.lock | 404 ++++++++++++++++++++++++++++++++++++++++++++++++- pixi.toml | 1 + pyproject.toml | 1 + 3 files changed, 405 insertions(+), 1 deletion(-) diff --git a/pixi.lock b/pixi.lock index 3bfa8b8ba..91a3d0911 100644 --- a/pixi.lock +++ b/pixi.lock @@ -157,6 +157,8 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.2.25-hbd8a1cb_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3394656_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/certifi-2026.2.25-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.0.0-py313hf46b229_1.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/cfgv-3.5.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.4.6-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.3.1-pyh8f84b5b_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/coin-or-cbc-2.10.13-h4d16d09_0.conda @@ -174,6 +176,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/cpython-3.13.12-py313hd8ed1ab_100.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hd9c7081_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/distlib-0.4.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/distro-1.8.0-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/docker-pycreds-0.4.0-py_0.tar.bz2 - conda: https://conda.anaconda.org/conda-forge/linux-64/docutils-0.18.1-py313h78bf25f_1.conda @@ -211,6 +214,7 @@ environments: - conda: 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"verticalAlign": "middle", + "containerId": "r8", + "originalText": "tests", + "autoResize": true, + "lineHeight": 1.25, + "boundElements": [] + } + ], + "appState": { + "gridSize": 20, + "gridStep": 5, + "gridModeEnabled": false, + "viewBackgroundColor": "#ffffff" + }, + "files": {} +} \ No newline at end of file From c101a862810fc96e36ca91616aa27e6e238f9789 Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Wed, 8 Apr 2026 01:38:39 -0700 Subject: [PATCH 05/22] remove blackwell build instructions (obsolete) --- docker/Build_instructions_blackwell.md | 32 ---------- docker/DOCKER.md | 2 - docker/Dockerfile.blackwell | 81 -------------------------- 3 files changed, 115 deletions(-) delete mode 100644 docker/Build_instructions_blackwell.md delete mode 100644 docker/Dockerfile.blackwell diff --git a/docker/Build_instructions_blackwell.md b/docker/Build_instructions_blackwell.md deleted file mode 100644 index c86b0cfd4..000000000 --- a/docker/Build_instructions_blackwell.md +++ /dev/null @@ -1,32 +0,0 @@ -# Build Instructions for Dockerfile.blackwell - -## Basic build command: - -```bash -docker build -f Dockerfile.blackwell -t openfold-3-blackwell:latest . -``` - -This will create a Docker image named `openfold-3-blackwell` with the `latest` tag. - - -## test Pytorch and CUDA - -```bash -docker run --gpus all --ipc=host --ulimit memlock=-1 --ulimit stack=67108864 openfold-3-blackwell:latest python -c "import torch; print('CUDA:', torch.version.cuda); print('PyTorch:', torch.__version__)" -``` - -Should print something like: -CUDA: 12.8 -PyTorch: 2.7.0a0+ecf3bae40a.nv25.02 - - -## test run_openfold inference example - -docker run --gpus all -it --ipc=host --ulimit memlock=-1 \ - -v $(pwd):/output \ - -w /output openfold-3-blackwell:latest \ - run_openfold predict \ - --query_json=/opt/openfold-3/examples/example_inference_inputs/query_ubiquitin.json \ - --num_diffusion_samples=1 \ - --num_model_seeds=1 \ - --use_templates=false \ No newline at end of file diff --git a/docker/DOCKER.md b/docker/DOCKER.md index da0997215..8582de8ac 100644 --- a/docker/DOCKER.md +++ b/docker/DOCKER.md @@ -81,8 +81,6 @@ docker build \ -t openfold-docker:devel-locked . ``` -For Blackwell image build, see [Build_instructions_blackwell.md](Build_instructions_blackwell.md) - ## cuEquivariance Support [cuEquivariance](https://docs.nvidia.com/cuda/cuequivariance) provides accelerated kernels for `triangle_multiplicative_update` and `triangle_attention` operations that can speed up inference and training. diff --git a/docker/Dockerfile.blackwell b/docker/Dockerfile.blackwell deleted file mode 100644 index 57683b156..000000000 --- a/docker/Dockerfile.blackwell +++ /dev/null @@ -1,81 +0,0 @@ -# Simple OpenFold3 Dockerfile using NVIDIA PyTorch container -FROM nvcr.io/nvidia/pytorch:25.02-py3 - -# Install system dependencies -RUN apt-get update && apt-get install -y \ - wget \ - git \ - hmmer \ - libxrender1 \ - libxext6 \ - libsm6 \ - libxft2 \ - && rm -rf /var/lib/apt/lists/* - -# Clone OpenFold3 source and modify environment file -WORKDIR /opt -RUN git clone https://github.com/aqlaboratory/openfold-3.git && \ - cd openfold-3 && \ - cp -p environments/production-linux-64.yml environments/production.yml.backup && \ - grep -v "pytorch::pytorch" environments/production.yml > environments/production.yml.tmp && \ - mv environments/production.yml.tmp environments/production.yml - -WORKDIR /opt/openfold-3 - -# Install Python dependencies -RUN pip install --no-cache-dir \ - biopython \ - numpy \ - pandas \ - PyYAML \ - requests \ - scipy \ - tqdm \ - typing-extensions \ - wandb \ - modelcif \ - ml-collections \ - rdkit \ - boto3 \ - lmdb \ - ijson \ - deepspeed \ - pdbeccdutils \ - pytorch-lightning \ - awscli \ - memory_profiler \ - func_timeout \ - biotite==1.2.0 \ - kalign-python \ - "nvidia-cutlass<4" \ - "cuda-python<12.9.1" - -# Install CUTLASS for DeepSpeed Evoformer attention kernel -WORKDIR /opt -RUN git clone https://github.com/NVIDIA/cutlass --branch v3.6.0 --depth 1 - -# Install OpenFold3 package itself (provides run_openfold command) -WORKDIR /opt/openfold-3 -RUN python3 -m pip install --editable --no-deps . - -# Set environment variables including CUDA architecture for Blackwell -ENV PYTHONUNBUFFERED=1 \ - PYTHONDONTWRITEBYTECODE=1 \ - KMP_AFFINITY=none \ - CUTLASS_PATH=/opt/cutlass \ - TORCH_CUDA_ARCH_LIST="12.0" - -# Pre-compile DeepSpeed operations for Blackwell GPUs to avoid runtime compilation -# Create necessary cache directories -RUN python3 -c "import os; os.makedirs('/root/.triton/autotune', exist_ok=True)" - -# Create a Python sitecustomize.py to set TORCH_CUDA_ARCH_LIST before any imports -# This ensures the variable is set before PyTorch's cpp_extension checks it -RUN mkdir -p /usr/local/lib/python3.12/site-packages && \ - echo 'import os' > /usr/local/lib/python3.12/site-packages/sitecustomize.py && \ - echo 'os.environ.setdefault("TORCH_CUDA_ARCH_LIST", "12.0")' >> /usr/local/lib/python3.12/site-packages/sitecustomize.py && \ - echo 'os.environ.setdefault("CUTLASS_PATH", "/opt/cutlass")' >> /usr/local/lib/python3.12/site-packages/sitecustomize.py && \ - echo 'os.environ.setdefault("KMP_AFFINITY", "none")' >> /usr/local/lib/python3.12/site-packages/sitecustomize.py - -# Default command -CMD ["/bin/bash"] From cf4bfb6e966fc67c1eb61475f497e8e33b30b65d Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Wed, 8 Apr 2026 01:40:41 -0700 Subject: [PATCH 06/22] update docs to recommend pixi --- docs/source/Installation.md | 43 +++++++++++++++++++------------------ docs/source/inference.md | 2 +- 2 files changed, 23 insertions(+), 22 deletions(-) diff --git a/docs/source/Installation.md b/docs/source/Installation.md index 27c4b8b1a..262aba2d9 100644 --- a/docs/source/Installation.md +++ b/docs/source/Installation.md @@ -10,27 +10,7 @@ OpenFold3 inference requires a system with a GPU with a minimum of CUDA 12.1 and It is also recommended to use [Mamba](https://mamba.readthedocs.io/en/latest/) to install some of the packages. -### Installation via pip and mamba (recommended) - -0. [Optional] Create a fresh mamba environment with python. Python versions 3.10 - 3.13 are supported - -```bash -mamba create -n openfold3 python=3.13 -``` - -1. Install openfold3 the pypi server: - -```bash -pip install openfold3 -``` - -to install GPU accelerated {doc}`cuEquivariance attention kernels `, use: - -```bash -pip install openfold3[cuequivariance] -``` - -### Modern conda environments with pixi +### Modern conda environments with pixi (recommended) OpenFold3 can now be installed in conda environments with [pixi](https://pixi.prefix.dev/latest/index.html). @@ -54,6 +34,27 @@ We provide the following environments: For more information, including rationale, tips and tricks, see [Modern Conda Environments with Pixi](./modern-conda-environments-with-pixi.md). + +### Installation via pip and mamba (deprecated Q2-2026) + +0. [Optional] Create a fresh mamba environment with python. Python versions 3.10 - 3.13 are supported + +```bash +mamba create -n openfold3 python=3.13 +``` + +1. Install openfold3 the pypi server: + +```bash +pip install openfold3 +``` + +to install GPU accelerated {doc}`cuEquivariance attention kernels `, use: + +```bash +pip install openfold3[cuequivariance] +``` + (installation-environment-variables)= ### Environment variables diff --git a/docs/source/inference.md b/docs/source/inference.md index ca35dadd3..a99629e20 100644 --- a/docs/source/inference.md +++ b/docs/source/inference.md @@ -73,7 +73,7 @@ Coming soon: ## 2. Pre-requisites -- OpenFold3 Conda Environment. See [OpenFold3 Installation](https://github.com/aqlaboratory/openfold-3/blob/main/docs/source/Installation.md) for instructions on how to build this environment. +- OpenFold3 Environment. See [OpenFold3 Installation](https://github.com/aqlaboratory/openfold-3/blob/main/docs/source/Installation.md) for instructions on how to build this environment (for both Conda and Pixi). - OpenFold3 Model Parameters. See {ref}`OpenFold3 Setup ` for an easy option to download model parameters. 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../imgs/pixi-environments-and-features.png +:class: only-light +:alt: Pixi for OpenFold – environments and features +``` \ No newline at end of file From 48e06e3087a77460c3f77a771d6e1fba7c3b4656 Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Wed, 8 Apr 2026 01:56:12 -0700 Subject: [PATCH 08/22] update pixi.lock --- pixi.lock | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/pixi.lock b/pixi.lock index 91a3d0911..1f615a6b3 100644 --- a/pixi.lock +++ b/pixi.lock @@ -2391,7 +2391,7 @@ environments: - pypi: https://files.pythonhosted.org/packages/27/83/859ecdd180cacc13b1f7e857abf8582a64552ea7a061057a6c716e790fce/sphinxcontrib_qthelp-2.0.0-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/52/a7/d2782e4e3f77c8450f727ba74a8f12756d5ba823d81b941f1b04da9d033a/sphinxcontrib_serializinghtml-2.0.0-py3-none-any.whl - pypi: 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https://files.pythonhosted.org/packages/3c/12/34d71b350e89a204c2c7777a9bba0dcf2f19a5bfdd70b57c4dbc5ffd7154/triton-3.6.0-cp313-cp313-manylinux_2_27_aarch64.manylinux_2_28_aarch64.whl @@ -3683,7 +3683,7 @@ environments: - pypi: https://files.pythonhosted.org/packages/27/83/859ecdd180cacc13b1f7e857abf8582a64552ea7a061057a6c716e790fce/sphinxcontrib_qthelp-2.0.0-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/52/a7/d2782e4e3f77c8450f727ba74a8f12756d5ba823d81b941f1b04da9d033a/sphinxcontrib_serializinghtml-2.0.0-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/a2/09/77d55d46fd61b4a135c444fc97158ef34a095e5681d0a6c10b75bf356191/sympy-1.14.0-py3-none-any.whl - - pypi: https://download.pytorch.org/whl/cu130/torch-2.10.0%2Bcu130-cp313-cp313-manylinux_2_28_x86_64.whl + - pypi: https://download-r2.pytorch.org/whl/cu130/torch-2.10.0%2Bcu130-cp313-cp313-manylinux_2_28_x86_64.whl - pypi: https://files.pythonhosted.org/packages/c3/a2/c7f6ebf546f8f644edf0f999aa98ece106986a77a7b922316bf6414ff825/torchmetrics-1.9.0-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/16/e1/3079a9ff9b8e11b846c6ac5c8b5bfb7ff225eee721825310c91b3b50304f/tqdm-4.67.3-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/f9/0b/37d991d8c130ce81a8728ae3c25b6e60935838e9be1b58791f5997b24a54/triton-3.6.0-cp313-cp313-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl @@ -3918,7 +3918,7 @@ environments: - pypi: https://files.pythonhosted.org/packages/27/83/859ecdd180cacc13b1f7e857abf8582a64552ea7a061057a6c716e790fce/sphinxcontrib_qthelp-2.0.0-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/52/a7/d2782e4e3f77c8450f727ba74a8f12756d5ba823d81b941f1b04da9d033a/sphinxcontrib_serializinghtml-2.0.0-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/a2/09/77d55d46fd61b4a135c444fc97158ef34a095e5681d0a6c10b75bf356191/sympy-1.14.0-py3-none-any.whl - - pypi: https://download.pytorch.org/whl/cu130/torch-2.10.0%2Bcu130-cp313-cp313-manylinux_2_28_aarch64.whl + - pypi: https://download-r2.pytorch.org/whl/cu130/torch-2.10.0%2Bcu130-cp313-cp313-manylinux_2_28_aarch64.whl - pypi: https://files.pythonhosted.org/packages/c3/a2/c7f6ebf546f8f644edf0f999aa98ece106986a77a7b922316bf6414ff825/torchmetrics-1.9.0-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/16/e1/3079a9ff9b8e11b846c6ac5c8b5bfb7ff225eee721825310c91b3b50304f/tqdm-4.67.3-py3-none-any.whl - pypi: https://files.pythonhosted.org/packages/3c/12/34d71b350e89a204c2c7777a9bba0dcf2f19a5bfdd70b57c4dbc5ffd7154/triton-3.6.0-cp313-cp313-manylinux_2_27_aarch64.manylinux_2_28_aarch64.whl @@ -15626,7 +15626,7 @@ packages: - pypi: ./ name: openfold3 version: 0.4.0 - sha256: 61125f6b7b54244e812edf388755c635ea54248f10ca352b4fc929a0934ac6f7 + sha256: 84c2eeb75474904a17d0cb436b80234f64dc7237fe4d76ca6dea90cff2520cbd requires_dist: - numpy - scipy @@ -20335,7 +20335,7 @@ packages: - pkg:pypi/tomli?source=compressed-mapping size: 21453 timestamp: 1768146676791 -- pypi: https://download.pytorch.org/whl/cu129/torch-2.10.0%2Bcu129-cp313-cp313-manylinux_2_28_aarch64.whl +- pypi: https://download-r2.pytorch.org/whl/cu129/torch-2.10.0%2Bcu129-cp313-cp313-manylinux_2_28_aarch64.whl name: torch version: 2.10.0+cu129 sha256: 08dc9eb950efbf2b65a7973e6d00c8c770d697140296841dc3d86cbc8d372a76 @@ -20368,7 +20368,7 @@ packages: - opt-einsum>=3.3 ; extra == 'opt-einsum' - pyyaml ; extra == 'pyyaml' requires_python: '>=3.10' -- pypi: https://download.pytorch.org/whl/cu129/torch-2.10.0%2Bcu129-cp313-cp313-manylinux_2_28_x86_64.whl +- pypi: https://download-r2.pytorch.org/whl/cu129/torch-2.10.0%2Bcu129-cp313-cp313-manylinux_2_28_x86_64.whl name: torch version: 2.10.0+cu129 sha256: e116126decbfbd1fc6f8e07c0d1527f014b0b787b50479d84592ccc44870f8d5 @@ -20401,7 +20401,7 @@ packages: - opt-einsum>=3.3 ; extra == 'opt-einsum' - pyyaml ; extra == 'pyyaml' requires_python: '>=3.10' -- pypi: https://download.pytorch.org/whl/cu130/torch-2.10.0%2Bcu130-cp313-cp313-manylinux_2_28_aarch64.whl +- pypi: https://download-r2.pytorch.org/whl/cu130/torch-2.10.0%2Bcu130-cp313-cp313-manylinux_2_28_aarch64.whl name: torch version: 2.10.0+cu130 sha256: 75780283308df9fede371eeda01e9607c8862a1803a2f2f31a08a2c0deaed342 @@ -20434,7 +20434,7 @@ packages: - opt-einsum>=3.3 ; extra == 'opt-einsum' - pyyaml ; extra == 'pyyaml' requires_python: '>=3.10' -- pypi: https://download.pytorch.org/whl/cu130/torch-2.10.0%2Bcu130-cp313-cp313-manylinux_2_28_x86_64.whl +- pypi: https://download-r2.pytorch.org/whl/cu130/torch-2.10.0%2Bcu130-cp313-cp313-manylinux_2_28_x86_64.whl name: torch version: 2.10.0+cu130 sha256: 7e0d9922e9e91f780b2761a0c5ebac3c15c9740bab042e1b59149afa6d6474eb From 8a4a26b625b8701f7f11e25cfdd658c64198ae8e Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Wed, 8 Apr 2026 04:00:32 -0700 Subject: [PATCH 09/22] docker build and tests for pixi --- .dockerignore | 2 + ...=> ci-integration-test-conda-reusable.yml} | 6 +- .../ci-integration-test-pixi-reusable.yml | 128 +++++++++++++++++ ...eusable.yml => ci-test-conda-reusable.yml} | 6 +- .github/workflows/ci-test-pixi-reusable.yml | 132 ++++++++++++++++++ .github/workflows/ci-test.yml | 32 ++++- .github/workflows/docker.yml | 71 +++++++--- .github/workflows/integration-test.yml | 26 +++- docker/DOCKER.md | 107 +++++++++++--- docker/{Dockerfile => Dockerfile.conda} | 0 docker/Dockerfile.pixi | 115 +++++++++++++++ openfold3/core/data/io/dataset_cache.py | 2 + openfold3/core/data/primitives/caches/lmdb.py | 1 + pixi.lock | 103 ++++---------- pixi.toml | 8 +- 15 files changed, 618 insertions(+), 121 deletions(-) rename .github/workflows/{ci-integration-test-reusable.yml => ci-integration-test-conda-reusable.yml} (95%) create mode 100644 .github/workflows/ci-integration-test-pixi-reusable.yml rename .github/workflows/{ci-test-reusable.yml => ci-test-conda-reusable.yml} (96%) create mode 100644 .github/workflows/ci-test-pixi-reusable.yml rename docker/{Dockerfile => Dockerfile.conda} (100%) create mode 100644 docker/Dockerfile.pixi diff --git a/.dockerignore b/.dockerignore index 15c0a9d5a..12a4431a0 100644 --- a/.dockerignore +++ b/.dockerignore @@ -4,6 +4,8 @@ # Allow specific files !CITATION.cff !LICENSE +!pixi.toml +!pixi.lock !pyproject.toml !README.md diff --git a/.github/workflows/ci-integration-test-reusable.yml b/.github/workflows/ci-integration-test-conda-reusable.yml similarity index 95% rename from .github/workflows/ci-integration-test-reusable.yml rename to .github/workflows/ci-integration-test-conda-reusable.yml index 8c54a8740..9aff9c45f 100644 --- a/.github/workflows/ci-integration-test-reusable.yml +++ b/.github/workflows/ci-integration-test-conda-reusable.yml @@ -67,7 +67,7 @@ jobs: uses: docker/build-push-action@v7 with: context: . - file: docker/Dockerfile + file: docker/Dockerfile.conda target: test push: true build-args: | @@ -75,8 +75,8 @@ jobs: BUILD_MODE=${{ inputs.build_mode }} tags: | ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:test-${{ inputs.cuda_base_image_tag }}-${{ github.sha }} - cache-from: type=registry,ref=${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:cache-${{ inputs.cuda_base_image_tag }} - cache-to: type=registry,ref=${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:cache-${{ inputs.cuda_base_image_tag }},mode=max + cache-from: type=registry,ref=${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:cache-conda-${{ inputs.cuda_base_image_tag }} + cache-to: type=registry,ref=${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:cache-conda-${{ inputs.cuda_base_image_tag }},mode=max - name: Create parameter cache directory run: mkdir -p ~/.openfold3 diff --git a/.github/workflows/ci-integration-test-pixi-reusable.yml b/.github/workflows/ci-integration-test-pixi-reusable.yml new file mode 100644 index 000000000..03a3361b9 --- /dev/null +++ b/.github/workflows/ci-integration-test-pixi-reusable.yml @@ -0,0 +1,128 @@ +name: Reusable Docker Test for running heavy test loads (Pixi) + +on: + # Can only be called by another workflow, not directly by the user + workflow_call: + inputs: + pixi_env: + description: 'Pixi environment name (e.g., openfold3-cuda12, openfold3-cuda13)' + required: true + type: string + base_image: + description: 'Base Docker image' + required: false + type: string + default: 'ubuntu:22.04' + +env: + REGISTRY: ghcr.io + IMAGE_NAME: ${{ github.repository }}/openfold3-docker + +jobs: + start-aws-runner: + runs-on: ubuntu-latest + permissions: + id-token: write + contents: read + outputs: + mapping: ${{ steps.aws-start.outputs.mapping }} + instances: ${{ steps.aws-start.outputs.instances }} + steps: + - name: Configure AWS credentials + uses: aws-actions/configure-aws-credentials@v6 + with: + role-to-assume: arn:aws:iam::203627415330:role/of-gha-runner + aws-region: us-east-1 + - name: Create cloud runner + id: aws-start + uses: omsf/start-aws-gha-runner@v1.1.1 + with: + aws_image_id: ami-00839c71d8f6096b4 # Deep Learning Base AMI with Single CUDA (Ubuntu 22.04) + aws_instance_type: "g5.4xlarge" # A10G 64 GB + aws_home_dir: /home/ubuntu + aws_root_device_size: 200 + env: + GH_PAT: ${{ secrets.GH_PAT }} + + test-openfold-docker-pixi: + runs-on: ${{ fromJSON(needs.start-aws-runner.outputs.instances) }} + needs: + - start-aws-runner + permissions: + contents: read + packages: write + steps: + - uses: actions/checkout@v6 + + - name: Log in to GHCR + uses: docker/login-action@v4 + with: + registry: ${{ env.REGISTRY }} + username: ${{ github.actor }} + password: ${{ secrets.GITHUB_TOKEN }} + + - name: Set up Docker Buildx + uses: docker/setup-buildx-action@v4 + + - name: Build and push test image + uses: docker/build-push-action@v7 + with: + context: . + file: docker/Dockerfile.pixi + target: test + push: true + build-args: | + PIXI_ENV=${{ inputs.pixi_env }} + BASE_IMAGE=${{ inputs.base_image }} + tags: | + ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:test-pixi-${{ inputs.pixi_env }}-${{ github.sha }} + cache-from: type=registry,ref=${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:cache-pixi-${{ inputs.pixi_env }} + cache-to: type=registry,ref=${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:cache-pixi-${{ inputs.pixi_env }},mode=max + + - name: Create parameter cache directory + run: mkdir -p ~/.openfold3 + + - name: Cache download of parameters + id: cache-openfold_parameters + uses: actions/cache@v4 + with: + path: ~/.openfold3/ + key: shared-params_of3 + restore-keys: | + shared-params_of3 + + - name: Install AWS CLI and Download OpenFold parameters + if: steps.cache-openfold_parameters.outputs.cache-hit != 'true' + run: | + echo "Cache miss: Downloading OpenFold parameters..." + aws s3 cp s3://openfold3-data/openfold3-parameters/of3-p2-155k.pt ~/.openfold3/ --no-sign-request + + - name: Run integration test + run: | + docker run --gpus all\ + -v ${{ github.workspace }}:/opt/openfold3 \ + -v ~/.openfold3:/root/.openfold3 \ + ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:test-pixi-${{ inputs.pixi_env }}-${{ github.sha }} \ + pytest -x openfold3/tests/ -m slow -vvv + + stop-aws-runner: + runs-on: ubuntu-latest + permissions: + id-token: write + contents: read + needs: + - start-aws-runner + - test-openfold-docker-pixi + if: ${{ always() }} + steps: + - name: Configure AWS credentials + uses: aws-actions/configure-aws-credentials@v6 + with: + role-to-assume: arn:aws:iam::203627415330:role/of-gha-runner + aws-region: us-east-1 + - name: Stop instances + uses: omsf/stop-aws-gha-runner@v1.0.0 + with: + instance_mapping: ${{ needs.start-aws-runner.outputs.mapping }} + env: + GH_PAT: ${{ secrets.GH_PAT }} diff --git a/.github/workflows/ci-test-reusable.yml b/.github/workflows/ci-test-conda-reusable.yml similarity index 96% rename from .github/workflows/ci-test-reusable.yml rename to .github/workflows/ci-test-conda-reusable.yml index 78317d3cf..ed4173451 100644 --- a/.github/workflows/ci-test-reusable.yml +++ b/.github/workflows/ci-test-conda-reusable.yml @@ -69,7 +69,7 @@ jobs: uses: docker/build-push-action@v7 with: context: . - file: docker/Dockerfile + file: docker/Dockerfile.conda target: test push: true build-args: | @@ -77,8 +77,8 @@ jobs: BUILD_MODE=${{ inputs.build_mode }} tags: | ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:test-${{ inputs.cuda_base_image_tag }}-${{ github.sha }} - cache-from: type=registry,ref=${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:cache-${{ inputs.cuda_base_image_tag }} - cache-to: type=registry,ref=${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:cache-${{ inputs.cuda_base_image_tag }},mode=max + cache-from: type=registry,ref=${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:cache-conda-${{ inputs.cuda_base_image_tag }} + cache-to: type=registry,ref=${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:cache-conda-${{ inputs.cuda_base_image_tag }},mode=max - name: Run unit tests run: | diff --git a/.github/workflows/ci-test-pixi-reusable.yml b/.github/workflows/ci-test-pixi-reusable.yml new file mode 100644 index 000000000..b5adbf243 --- /dev/null +++ b/.github/workflows/ci-test-pixi-reusable.yml @@ -0,0 +1,132 @@ +name: Reusable Docker Test (Pixi) + +on: + # Can only be called by another workflow, not directly by the user + workflow_call: + inputs: + pixi_env: + description: 'Pixi environment name (e.g., openfold3-cuda12, openfold3-cuda13)' + required: true + type: string + base_image: + description: 'Base Docker image' + required: false + type: string + default: 'ubuntu:22.04' + +env: + REGISTRY: ghcr.io + IMAGE_NAME: ${{ github.repository }}/openfold3-docker + +jobs: + start-aws-runner: + runs-on: ubuntu-latest + permissions: + id-token: write + contents: read + outputs: + mapping: ${{ steps.aws-start.outputs.mapping }} + instances: ${{ steps.aws-start.outputs.instances }} + steps: + - name: Configure AWS credentials + uses: aws-actions/configure-aws-credentials@v6 + with: + role-to-assume: arn:aws:iam::203627415330:role/of-gha-runner + aws-region: us-east-1 + - name: Create cloud runner + id: aws-start + uses: omsf/start-aws-gha-runner@v1.1.1 + with: + aws_image_id: ami-0754c6e75b3b97dcd # Deep Learning AMI Neuron (Ubuntu 22.04) + aws_instance_type: t3.2xlarge + aws_home_dir: /home/ubuntu + aws_root_device_size: 200 + env: + GH_PAT: ${{ secrets.GH_PAT }} + + test-openfold-docker-pixi: + runs-on: ${{ fromJSON(needs.start-aws-runner.outputs.instances) }} + needs: + - start-aws-runner + permissions: + contents: read + packages: write + steps: + - uses: actions/checkout@v6 + with: + ref: ${{ github.event.pull_request.head.sha || github.sha }} + + - name: Log in to GHCR + uses: docker/login-action@v4 + with: + registry: ${{ env.REGISTRY }} + username: ${{ github.actor }} + password: ${{ secrets.GITHUB_TOKEN }} + + - name: Set up Docker Buildx + uses: docker/setup-buildx-action@v4 + + - name: Build and push test image + uses: docker/build-push-action@v7 + with: + context: . + file: docker/Dockerfile.pixi + target: test + push: true + build-args: | + PIXI_ENV=${{ inputs.pixi_env }} + BASE_IMAGE=${{ inputs.base_image }} + tags: | + ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:test-pixi-${{ inputs.pixi_env }}-${{ github.sha }} + cache-from: type=registry,ref=${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:cache-pixi-${{ inputs.pixi_env }} + cache-to: type=registry,ref=${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:cache-pixi-${{ inputs.pixi_env }},mode=max + + - name: Run unit tests + run: | + docker run \ + -v ${{ github.workspace }}:/opt/openfold3 \ + ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:test-pixi-${{ inputs.pixi_env }}-${{ github.sha }} \ + pytest openfold3/tests -vvv -n auto --cov=openfold3 --cov-report=xml --cov-report=term + + - name: Debug - List files and find coverage + if: always() + run: | + echo "=== Current directory ===" + pwd + echo "=== Files in workspace root ===" + ls -la ${{ github.workspace }} + echo "=== Looking for coverage files ===" + find ${{ github.workspace }} -name "coverage.xml" -o -name ".coverage" 2>/dev/null || echo "No coverage files found" + + - name: Upload coverage report + uses: actions/upload-artifact@v7 + if: always() + with: + name: coverage-report-pixi-${{ inputs.pixi_env }} + path: | + coverage.xml + .coverage + include-hidden-files: true + retention-days: 30 + + stop-aws-runner: + runs-on: ubuntu-latest + permissions: + id-token: write + contents: read + needs: + - start-aws-runner + - test-openfold-docker-pixi + if: ${{ always() }} + steps: + - name: Configure AWS credentials + uses: aws-actions/configure-aws-credentials@v6 + with: + role-to-assume: arn:aws:iam::203627415330:role/of-gha-runner + aws-region: us-east-1 + - name: Stop instances + uses: omsf/stop-aws-gha-runner@v1.0.0 + with: + instance_mapping: ${{ needs.start-aws-runner.outputs.mapping }} + env: + GH_PAT: ${{ secrets.GH_PAT }} diff --git a/.github/workflows/ci-test.yml b/.github/workflows/ci-test.yml index c0d47942c..8f103c822 100644 --- a/.github/workflows/ci-test.yml +++ b/.github/workflows/ci-test.yml @@ -10,7 +10,7 @@ on: workflow_dispatch: jobs: - test: + test-conda: if: | (github.event_name == 'push') || (github.event_name == 'workflow_dispatch') || @@ -29,10 +29,36 @@ jobs: - cuda_base_image_tag: "12.1.1-cudnn8-devel-ubuntu22.04" build_mode: "yaml" concurrency: - group: ${{ github.workflow }}-${{ github.head_ref || github.ref }}-${{ matrix.cuda_base_image_tag }} + group: ${{ github.workflow }}-conda-${{ github.head_ref || github.ref }}-${{ matrix.cuda_base_image_tag }} cancel-in-progress: true - uses: ./.github/workflows/ci-test-reusable.yml + uses: ./.github/workflows/ci-test-conda-reusable.yml with: cuda_base_image_tag: ${{ matrix.cuda_base_image_tag }} build_mode: ${{ matrix.build_mode }} secrets: inherit + + test-pixi: + if: | + (github.event_name == 'push') || + (github.event_name == 'workflow_dispatch') || + (github.event_name == 'pull_request_target' && + (github.repository == 'aqlaboratory/openfold-3' && + github.event.action == 'labeled' && + github.event.label.name == 'safe-to-test') || + (github.repository != 'aqlaboratory/openfold-3')) + permissions: + id-token: write + contents: read + packages: write + strategy: + matrix: + include: + - pixi_env: "openfold3-cuda12" + - pixi_env: "openfold3-cuda13" + concurrency: + group: ${{ github.workflow }}-pixi-${{ github.head_ref || github.ref }}-${{ matrix.pixi_env }} + cancel-in-progress: true + uses: ./.github/workflows/ci-test-pixi-reusable.yml + with: + pixi_env: ${{ matrix.pixi_env }} + secrets: inherit diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml index 22c831733..2af6a0fdd 100644 --- a/.github/workflows/docker.yml +++ b/.github/workflows/docker.yml @@ -28,21 +28,21 @@ jobs: - name: Configure AWS credentials uses: aws-actions/configure-aws-credentials@v6 with: - role-to-assume: arn:aws:iam::203627415330:role/of-gha-runner + role-to-assume: arn:aws:iam::203627415330:role/of-gha-runner aws-region: us-east-1 - name: Create cloud runner id: aws-start uses: omsf/start-aws-gha-runner@v1.1.1 with: aws_image_id: ami-0754c6e75b3b97dcd # Deep Learning AMI Neuron (Ubuntu 22.04) - aws_instance_type: trn1.2xlarge + aws_instance_type: trn1.2xlarge aws_home_dir: /home/ubuntu aws_root_device_size: 200 env: GH_PAT: ${{ secrets.GH_PAT }} push-to-registry: - name: Push Docker image to registries + name: Push Docker images to registries runs-on: ${{ fromJSON(needs.start-aws-runner.outputs.instances) }} needs: - start-aws-runner @@ -72,35 +72,70 @@ jobs: username: ${{ secrets.DOCKERHUB_USERNAME }} password: ${{ secrets.DOCKERHUB_TOKEN }} - - name: Extract metadata (tags, labels) for Docker - id: meta + # --- Conda image --- + + - name: Extract metadata for conda image + id: meta-conda + uses: docker/metadata-action@54262e8fce11c7b5496f28398368170da45de7e7 + with: + images: | + name=ghcr.io/${{ github.repository }}/openfold3-docker + name=openfoldconsortium/openfold3,enable=${{ github.repository == 'aqlaboratory/openfold-3' }} + tags: | + type=raw,value=${{ inputs.version }}-conda,enable=${{ github.event_name == 'workflow_dispatch' }} + type=raw,value=${{ inputs.additional_tags }}-conda,enable=${{ inputs.additional_tags != '' && github.event_name == 'workflow_dispatch' }} + type=semver,pattern={{major}}.{{minor}}-conda + + - name: Build and push conda image + id: push-conda + uses: docker/build-push-action@d08e5c354a6adb9ed34480a06d141179aa583294 + with: + context: . + file: docker/Dockerfile.conda + target: devel + push: true + tags: ${{ steps.meta-conda.outputs.tags }} + labels: ${{ steps.meta-conda.outputs.labels }} + + - name: Generate artifact attestation (conda) + if: github.repository == 'aqlaboratory/openfold-3' + uses: actions/attest-build-provenance@v4 + with: + subject-name: index.docker.io/openfoldconsortium/openfold3 + subject-digest: ${{ steps.push-conda.outputs.digest }} + push-to-registry: true + + # --- Pixi image --- + + - name: Extract metadata for pixi image + id: meta-pixi uses: docker/metadata-action@54262e8fce11c7b5496f28398368170da45de7e7 with: images: | name=ghcr.io/${{ github.repository }}/openfold3-docker name=openfoldconsortium/openfold3,enable=${{ github.repository == 'aqlaboratory/openfold-3' }} tags: | - type=raw,value=${{ inputs.version }},enable=${{ github.event_name == 'workflow_dispatch' }} - type=raw,value=${{ inputs.additional_tags }},enable=${{ inputs.additional_tags != '' && github.event_name == 'workflow_dispatch' }} - type=semver,pattern={{major}}.{{minor}} + type=raw,value=${{ inputs.version }}-pixi,enable=${{ github.event_name == 'workflow_dispatch' }} + type=raw,value=${{ inputs.additional_tags }}-pixi,enable=${{ inputs.additional_tags != '' && github.event_name == 'workflow_dispatch' }} + type=semver,pattern={{major}}.{{minor}}-pixi - - name: Build and push Docker image - id: push + - name: Build and push pixi image + id: push-pixi uses: docker/build-push-action@d08e5c354a6adb9ed34480a06d141179aa583294 with: context: . - file: docker/Dockerfile + file: docker/Dockerfile.pixi target: devel push: true - tags: ${{ steps.meta.outputs.tags }} - labels: ${{ steps.meta.outputs.labels }} + tags: ${{ steps.meta-pixi.outputs.tags }} + labels: ${{ steps.meta-pixi.outputs.labels }} - - name: Generate artifact attestation + - name: Generate artifact attestation (pixi) if: github.repository == 'aqlaboratory/openfold-3' uses: actions/attest-build-provenance@v4 with: subject-name: index.docker.io/openfoldconsortium/openfold3 - subject-digest: ${{ steps.push.outputs.digest }} + subject-digest: ${{ steps.push-pixi.outputs.digest }} push-to-registry: true stop-aws-runner: @@ -110,17 +145,17 @@ jobs: contents: read needs: - start-aws-runner - - push-to-registry + - push-to-registry if: ${{ always() }} steps: - name: Configure AWS credentials uses: aws-actions/configure-aws-credentials@v6 with: - role-to-assume: arn:aws:iam::203627415330:role/of-gha-runner + role-to-assume: arn:aws:iam::203627415330:role/of-gha-runner aws-region: us-east-1 - name: Stop instances uses: omsf/stop-aws-gha-runner@v1.0.0 with: instance_mapping: ${{ needs.start-aws-runner.outputs.mapping }} env: - GH_PAT: ${{ secrets.GH_PAT }} \ No newline at end of file + GH_PAT: ${{ secrets.GH_PAT }} diff --git a/.github/workflows/integration-test.yml b/.github/workflows/integration-test.yml index 44e91c05f..5647b91b9 100644 --- a/.github/workflows/integration-test.yml +++ b/.github/workflows/integration-test.yml @@ -1,4 +1,4 @@ -name: Run integration tests with docker image +name: Run integration tests with docker image on: schedule: @@ -6,7 +6,7 @@ on: workflow_dispatch: jobs: - test: + test-conda: permissions: id-token: write contents: read @@ -17,10 +17,28 @@ jobs: - cuda_base_image_tag: "12.1.1-cudnn8-devel-ubuntu22.04" build_mode: "yaml" concurrency: - group: ${{ github.workflow }}-${{ github.head_ref || github.ref }}-${{ matrix.cuda_base_image_tag }} + group: ${{ github.workflow }}-conda-${{ github.head_ref || github.ref }}-${{ matrix.cuda_base_image_tag }} cancel-in-progress: true - uses: ./.github/workflows/ci-integration-test-reusable.yml + uses: ./.github/workflows/ci-integration-test-conda-reusable.yml with: cuda_base_image_tag: ${{ matrix.cuda_base_image_tag }} build_mode: ${{ matrix.build_mode }} secrets: inherit + + test-pixi: + permissions: + id-token: write + contents: read + packages: write + strategy: + matrix: + include: + - pixi_env: "openfold3-cuda12" + - pixi_env: "openfold3-cuda13" + concurrency: + group: ${{ github.workflow }}-pixi-${{ github.head_ref || github.ref }}-${{ matrix.pixi_env }} + cancel-in-progress: true + uses: ./.github/workflows/ci-integration-test-pixi-reusable.yml + with: + pixi_env: ${{ matrix.pixi_env }} + secrets: inherit diff --git a/docker/DOCKER.md b/docker/DOCKER.md index 8582de8ac..bdce6a828 100644 --- a/docker/DOCKER.md +++ b/docker/DOCKER.md @@ -1,4 +1,80 @@ -## Generating and updating production.lock file +# Docker builds + +OpenFold-3 provides two Dockerfile variants: + +- **`Dockerfile.pixi`** (recommended) — uses [pixi](https://pixi.sh) to manage all dependencies including CUDA toolkit, cuDNN, CUTLASS, and build tools from conda-forge. No `nvidia/cuda` base image needed. +- **`Dockerfile.conda`** (legacy) — uses conda/mamba with an `nvidia/cuda` base image. Will be deprecated in Q3 2026. + +## Pixi-based builds + +### Development image + +```bash +docker build \ + -f docker/Dockerfile.pixi \ + --target devel \ + -t openfold-docker:pixi-devel . +``` + +### Test image + +```bash +docker build \ + -f docker/Dockerfile.pixi \ + --target test \ + -t openfold-docker:pixi-test . +``` + +### Running tests + +```bash +docker run \ + --rm \ + --gpus all \ + -v $(pwd -P):/opt/openfold3 \ + -t openfold-docker:pixi-test \ + pytest openfold3/tests -vvv +``` + +### CUDA 13 builds and tests + +```bash +docker build \ + -f docker/Dockerfile.pixi \ + --build-arg PIXI_ENV=openfold3-cuda13 \ + --target test \ + -t openfold-docker:pixi-test-cuda13 . +``` + +```bash +docker run \ + --rm \ + --gpus all \ + -v $(pwd -P):/opt/openfold3 \ + -t openfold-docker:pixi-test-cuda13 \ + pytest openfold3/tests -vvv +``` + +### Build arguments + +| Argument | Default | Description | +|----------|---------|-------------| +| `BASE_IMAGE` | `ubuntu:22.04` | Base Docker image | +| `PIXI_VERSION` | `v0.65.0` | Pixi version to install | +| `PIXI_ENV` | `openfold3-cuda12` | Pixi environment name (`openfold3-cuda12` or `openfold3-cuda13`) | + +### Differences from conda-based builds + +- Uses `ubuntu:22.04` base instead of `nvidia/cuda` (CUDA comes from conda-forge) +- No need for `install_third_party_dependencies.sh` (CUTLASS comes from conda-forge) +- Lock file is `pixi.lock` (not `environments/production-linux-64.lock`) +- Environment variables are set automatically via `pixi shell-hook` from `pixi.toml` activation sections + +--- + +## Conda-based builds (legacy, deprecated Q2/2026) + +### Generating and updating production.lock file While a conda env can be created from `environments/production-linux-64.yml`, this causes the environment to be resolved from scratch everytime. For reproducible builds, one needs to generate a .lock file that exactly re-creates the environment. @@ -17,13 +93,13 @@ git add environments/production-linux-64.lock git commit -m "Update production-linux-64.lock" ``` -## Development images +### Development images These images are the biggest but come with all the build tooling, needed to compile things at runtime (Deepspeed) ```bash docker build \ - -f docker/Dockerfile \ + -f docker/Dockerfile.conda \ --target devel \ -t openfold-docker:devel-yaml . ``` @@ -32,20 +108,20 @@ Or more explicitly ```bash docker build \ - -f docker/Dockerfile \ + -f docker/Dockerfile.conda \ --build-arg BUILD_MODE=yaml \ --build-arg CUDA_BASE_IMAGE_TAG=12.1.1-cudnn8-devel-ubuntu22.04 \ --target devel \ -t openfold-docker:devel-yaml . ``` -## Test images +### Test images Build the test image, with additional test-only dependencies ```bash docker build \ - -f docker/Dockerfile \ + -f docker/Dockerfile.conda \ --target test \ -t openfold-docker:test . ``` @@ -60,44 +136,44 @@ docker run \ pytest openfold3/tests -vvv ``` -## Affinity images +### Affinity images docker build \ - -f docker/Dockerfile \ + -f docker/Dockerfile.conda \ --secret id=hf_token,src=$HOME/.cache/huggingface/token \ --target affinity \ -t openfold-docker:affinity . -## Production images +### Production images Build a 'stable' image with all the dependancies exactly pinned (production.lock) ```bash docker build \ - -f docker/Dockerfile \ + -f docker/Dockerfile.conda \ --build-arg BUILD_MODE=lock \ --build-arg CUDA_BASE_IMAGE_TAG=12.1.1-cudnn8-devel-ubuntu22.04 \ --target devel \ -t openfold-docker:devel-locked . ``` -## cuEquivariance Support +### cuEquivariance Support [cuEquivariance](https://docs.nvidia.com/cuda/cuequivariance) provides accelerated kernels for `triangle_multiplicative_update` and `triangle_attention` operations that can speed up inference and training. -### Requirements +#### Requirements - **CUDA**: >= 12.6.1-cudnn-devel-ubuntu22.04 (CUDA 12.1.1 is not compatible) - **PyTorch**: >= 2.7 - **cuequivariance**: >= 0.6.1 -### Building with cuEquivariance +#### Building with cuEquivariance To build a Docker image with cuEquivariance support, use the `INSTALL_CUEQ=true` build argument along with a compatible CUDA base image. The example below uses `BUILD_MODE=yaml` to avoid needing the lock file (see above for regenerating the lock file): ```bash docker build \ - -f docker/Dockerfile \ + -f docker/Dockerfile.conda \ --build-arg INSTALL_CUEQ=true \ --build-arg CUDA_BASE_IMAGE_TAG=12.6.1-cudnn-devel-ubuntu22.04 \ --build-arg BUILD_MODE=yaml \ @@ -105,7 +181,6 @@ docker build \ -t openfold-docker:devel-cueq . ``` -### Usage +#### Usage After building the image, enable cuEquivariance kernels via the runner.yaml configuration. See the [cuequivariance.yml example](../examples/example_runner_yamls/cuequivariance.yml) and the [kernels documentation](https://openfold-3.readthedocs.io/en/latest/kernels.html) for details. - diff --git a/docker/Dockerfile b/docker/Dockerfile.conda similarity index 100% rename from docker/Dockerfile rename to docker/Dockerfile.conda diff --git a/docker/Dockerfile.pixi b/docker/Dockerfile.pixi new file mode 100644 index 000000000..007c0e93a --- /dev/null +++ b/docker/Dockerfile.pixi @@ -0,0 +1,115 @@ +# Pixi-based multi-stage build for OpenFold-3 +# +# This Dockerfile uses pixi to manage all dependencies including CUDA toolkit, +# cuDNN, CUTLASS, and PyTorch from conda-forge. No nvidia/cuda base image needed. +# +# Build args: +# BASE_IMAGE - Base Docker image (default: ubuntu:22.04) +# PIXI_VERSION - Pixi version to install (default: v0.65.0) +# PIXI_ENV - Pixi environment name (default: openfold3-cuda12) +# +# Example: +# docker build -f docker/Dockerfile.pixi --target test -t openfold3:pixi-test . +# docker build -f docker/Dockerfile.pixi --build-arg PIXI_ENV=openfold3-cuda13 --target test -t openfold3:pixi-test-cuda13 . + +ARG BASE_IMAGE=ubuntu:22.04 + +# === Builder stage: install pixi and resolve environment === +FROM ${BASE_IMAGE} AS builder + +ARG PIXI_VERSION=v0.65.0 +ARG PIXI_ENV=openfold3-cuda12 + +# Install minimal system dependencies +RUN apt-get update && apt-get install -y --no-install-recommends \ + ca-certificates \ + curl \ + libaio-dev \ + && rm -rf /var/lib/apt/lists/* + +# Install pixi +RUN curl -fsSL https://pixi.sh/install.sh | PIXI_VERSION=${PIXI_VERSION} bash +ENV PATH="/root/.pixi/bin:${PATH}" + +# Copy only manifest and lock file first (cache-friendly: expensive pixi install +# only re-runs when dependencies change, not when source code changes) +# Use /opt/pixi-project as the pixi project root — separate from the source mount +# at /opt/openfold3, so CI volume mounts don't shadow the .pixi directory. +WORKDIR /opt/pixi-project +COPY pixi.toml pixi.lock pyproject.toml ./ +COPY openfold3/__init__.py ./openfold3/ + +# Bypass GPU detection during build — pixi's cuda12/cuda13 features declare +# system-requirements.cuda which would fail without a GPU driver present. +# Extract the CUDA feature name from PIXI_ENV (e.g., "openfold3-cuda12" -> "cuda12") +# and look up its system-requirements.cuda value from pixi.toml. +RUN CUDA_FEATURE=$(echo "${PIXI_ENV}" | grep -oP 'cuda\d+') && \ + if [ -n "${CUDA_FEATURE}" ]; then \ + CUDA_VERSION=$(grep -A1 "\[feature\.${CUDA_FEATURE}\.system-requirements\]" pixi.toml \ + | grep -oP 'cuda\s*=\s*"\K[^"]+') && \ + export CONDA_OVERRIDE_CUDA="${CUDA_VERSION}"; \ + fi && \ + pixi install --frozen -e ${PIXI_ENV} + +# === Devel stage: lean runtime image with pixi activation === +FROM ${BASE_IMAGE} AS devel + +ARG PIXI_VERSION=v0.65.0 +ARG PIXI_ENV=openfold3-cuda12 + +# Install runtime system dependencies +# libaio-dev is needed for DeepSpeed async I/O extension compilation at runtime +RUN apt-get update && apt-get install -y --no-install-recommends \ + ca-certificates \ + curl \ + libaio-dev \ + && rm -rf /var/lib/apt/lists/* + +# Install pixi (needed for shell-hook activation) +RUN curl -fsSL https://pixi.sh/install.sh | PIXI_VERSION=${PIXI_VERSION} bash +ENV PATH="/root/.pixi/bin:${PATH}" + +# Copy the pixi project (manifest + resolved environment) to /opt/pixi-project +# This is separate from /opt/openfold3 so CI volume mounts don't shadow the env. +WORKDIR /opt/pixi-project +COPY pixi.toml pixi.lock pyproject.toml ./ +COPY --from=builder /opt/pixi-project/.pixi/envs/${PIXI_ENV} ./.pixi/envs/${PIXI_ENV} + +# Create cache directories referenced by pixi activation env vars +# (TRITON_CACHE_DIR, TORCH_EXTENSIONS_DIR — see pixi.toml deepspeed-build feature) +RUN mkdir -p ./.pixi/envs/${PIXI_ENV}/caches/triton \ + ./.pixi/envs/${PIXI_ENV}/caches/torch_extensions + +# Generate activation script — this sets all env vars from pixi.toml features +# (CUTLASS_PATH, TRITON_PTXAS_PATH, TRITON_CACHE_DIR, TORCH_EXTENSIONS_DIR, etc.) +RUN CUDA_FEATURE=$(echo "${PIXI_ENV}" | grep -oP 'cuda\d+') && \ + if [ -n "${CUDA_FEATURE}" ]; then \ + CUDA_VERSION=$(grep -A1 "\[feature\.${CUDA_FEATURE}\.system-requirements\]" pixi.toml \ + | grep -oP 'cuda\s*=\s*"\K[^"]+') && \ + export CONDA_OVERRIDE_CUDA="${CUDA_VERSION}"; \ + fi && \ + pixi shell-hook -e ${PIXI_ENV} -s bash > /opt/activate.sh + +# These env vars are not managed by pixi activation +ENV KMP_AFFINITY=none +ENV TORCH_CUDA_ARCH_LIST="8.0;8.6;9.0" + +# Set up activation for interactive shells +RUN echo "source /opt/activate.sh" >> /root/.bashrc + +# Copy the full source tree to /opt/openfold3 (the working directory for the app) +WORKDIR /opt/openfold3 +COPY . /opt/openfold3 + +# Install the package in the activated environment +RUN bash -c "source /opt/activate.sh && pip install --no-deps --editable ." + +# Entrypoint wrapper: activate the pixi environment before running any command +ENTRYPOINT ["/bin/bash", "-c", "source /opt/activate.sh && exec \"$@\"", "--"] + +# === Test stage: extends devel (test deps already included in pixi env) === +FROM devel AS test +# The openfold3-cuda12/cuda13 environments already include the "tests" feature +# which provides pytest, pytest-xdist, pytest-cov, pytest-benchmark, and ruff. +# No additional installation needed. +WORKDIR /opt/openfold3 diff --git a/openfold3/core/data/io/dataset_cache.py b/openfold3/core/data/io/dataset_cache.py index ed1008e20..ebd93d7f7 100644 --- a/openfold3/core/data/io/dataset_cache.py +++ b/openfold3/core/data/io/dataset_cache.py @@ -194,6 +194,8 @@ def read_datacache( type_key = "_type".encode(str_encoding) with 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>=11.0 - - python 3.13.* *_cp313 - - python_abi 3.13.* *_cp313 - license: OLDAP-2.8 - purls: - - pkg:pypi/lmdb?source=hash-mapping - size: 178827 - timestamp: 1773933508060 - conda: https://conda.anaconda.org/conda-forge/noarch/python_abi-3.13-8_cp313.conda build_number: 8 sha256: 210bffe7b121e651419cb196a2a63687b087497595c9be9d20ebe97dd06060a7 diff --git a/pixi.toml b/pixi.toml index b1b9cc644..1847741f4 100644 --- a/pixi.toml +++ b/pixi.toml @@ -202,7 +202,10 @@ wandb = "*" func_timeout = "*" tqdm = "*" typing-extensions = "*" -python-lmdb = "*" +# python-lmdb from conda-forge is broken on aarch64/Python 3.13 +# (cpython backend: undefined symbol pthread_atfork; cffi fallback: missing build sources) +# Use the PyPI package instead, which ships a working pre-compiled extension. +# python-lmdb = "*" # --- Downloading stuff requests = "*" @@ -225,6 +228,9 @@ myst-parser = "*" furo = "*" pre-commit = "*" +[feature.openfold3-cpu.pypi-dependencies] +lmdb = "*" + [feature.openfold3-cpu.target.linux-64.dependencies] mkl = "*" From 888f0705a3cf9a16021df17fa586ea861cf6bc3e Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Wed, 8 Apr 2026 07:59:31 -0700 Subject: [PATCH 10/22] set a sensible 2mb default --- openfold3/tests/test_lmdb.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openfold3/tests/test_lmdb.py b/openfold3/tests/test_lmdb.py index 7fab2e329..56cabe7d8 100644 --- a/openfold3/tests/test_lmdb.py +++ b/openfold3/tests/test_lmdb.py @@ -66,7 +66,7 @@ def test_lmdb_roundtrip(self, tmp_path): # Create LMDB test_lmdb_dir = tmp_path / "test_lmdb" - map_size = 200 * 1024 + map_size = 2 * (1024**2) # 2 MB convert_datacache_to_lmdb(test_config_json, test_lmdb_dir, map_size) # read lmdb From 39ddce9238e34839822a67cfdecfd87dd2471d97 Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Wed, 8 Apr 2026 08:58:42 -0700 Subject: [PATCH 11/22] more context manager plus dirty dataclass --- openfold3/core/data/io/dataset_cache.py | 14 +++++++------- openfold3/core/data/primitives/caches/format.py | 13 ++++++++----- openfold3/core/data/primitives/caches/lmdb.py | 10 ++++------ openfold3/tests/test_lmdb.py | 2 +- 4 files changed, 20 insertions(+), 19 deletions(-) diff --git a/openfold3/core/data/io/dataset_cache.py b/openfold3/core/data/io/dataset_cache.py index ebd93d7f7..3cb8ede15 100644 --- a/openfold3/core/data/io/dataset_cache.py +++ b/openfold3/core/data/io/dataset_cache.py @@ -188,14 +188,14 @@ def read_datacache( elif datacache_path.is_dir(): # Assumed to be an lmdb dir - lmdb_env = lmdb.open( - str(datacache_path), readonly=True, lock=False, subdir=True - ) - type_key = "_type".encode(str_encoding) - with lmdb_env.begin() as txn: + with ( + lmdb.open( + str(datacache_path), readonly=True, lock=False, subdir=True + ) as lmdb_env, + lmdb_env.begin() as txn, + ): + type_key = "_type".encode(str_encoding) dataset_cache_type = json.loads(txn.get(type_key).decode(str_encoding)) - lmdb_env.close() - del lmdb_env if not dataset_cache_type: raise ValueError("No type found for this directory.") diff --git a/openfold3/core/data/primitives/caches/format.py b/openfold3/core/data/primitives/caches/format.py index 58549a163..fd07cee18 100755 --- a/openfold3/core/data/primitives/caches/format.py +++ b/openfold3/core/data/primitives/caches/format.py @@ -410,6 +410,7 @@ class DatasetCache: _registered = False _format_validated: bool = False + _lmdb_env = None # set by from_lmdb; LMDB forbids multiple opens per directory # TODO: update parsers for this base class @classmethod @@ -538,11 +539,13 @@ def from_lmdb( lmdb_env, str_encoding, reference_molecule_data_encoding ) - return cls( - name=name, - structure_data=structure_data, - reference_molecule_data=reference_molecule_data, - ) + instance = cls( + name=name, + structure_data=structure_data, + reference_molecule_data=reference_molecule_data, + ) + instance._lmdb_env = lmdb_env + return instance def _parse_type_lmdb( transaction: lmdb.Transaction, str_encoding: Literal["utf-8", "pkl"] diff --git a/openfold3/core/data/primitives/caches/lmdb.py b/openfold3/core/data/primitives/caches/lmdb.py index d38cfebbb..b6557aae0 100644 --- a/openfold3/core/data/primitives/caches/lmdb.py +++ b/openfold3/core/data/primitives/caches/lmdb.py @@ -70,9 +70,10 @@ def convert_datacache_to_lmdb( if mode == "single-read": dataset_cache = read_datacache(dataset_cache_file_or_obj) - lmdb_env = lmdb.open(str(lmdb_directory), map_size=map_size, subdir=True) - - with lmdb_env.begin(write=True) as transaction: + with ( + lmdb.open(str(lmdb_directory), map_size=map_size, subdir=True) as lmdb_env, + lmdb_env.begin(write=True) as transaction, + ): print("1/4: Adding _type to the LMDB.") transaction.put( b"_type", @@ -118,9 +119,6 @@ def convert_datacache_to_lmdb( ) transaction.put(key_bytes, val_bytes) - lmdb_env.close() - del lmdb_env - elif mode == "iterative": # TODO add logic to iteratively read the cache with ijson and write to LMDB # should be useful for super large caches diff --git a/openfold3/tests/test_lmdb.py b/openfold3/tests/test_lmdb.py index 56cabe7d8..b00bd050a 100644 --- a/openfold3/tests/test_lmdb.py +++ b/openfold3/tests/test_lmdb.py @@ -66,7 +66,7 @@ def test_lmdb_roundtrip(self, tmp_path): # Create LMDB test_lmdb_dir = tmp_path / "test_lmdb" - map_size = 2 * (1024**2) # 2 MB + map_size = 2 * (1024**2) # 2 MB convert_datacache_to_lmdb(test_config_json, test_lmdb_dir, map_size) # read lmdb From 07d3454cb523b23f97cc1c275e889c6498161916 Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Thu, 9 Apr 2026 03:03:24 -0700 Subject: [PATCH 12/22] unit tests --- openfold3/core/data/primitives/caches/lmdb.py | 2 + .../core/data/primitives/caches/conftest.py | 67 +++++++++++++++ .../data/primitives/caches/test_format.py | 61 ++++++++++++++ .../core/data/primitives/caches/test_lmdb.py | 82 +++++++++++++++++++ .../primitives/caches/test_read_datacache.py | 46 +++++++++++ openfold3/tests/test_lmdb.py | 77 ----------------- 6 files changed, 258 insertions(+), 77 deletions(-) create mode 100644 openfold3/tests/core/data/primitives/caches/conftest.py create mode 100644 openfold3/tests/core/data/primitives/caches/test_format.py create mode 100644 openfold3/tests/core/data/primitives/caches/test_lmdb.py create mode 100644 openfold3/tests/core/data/primitives/caches/test_read_datacache.py delete mode 100644 openfold3/tests/test_lmdb.py diff --git a/openfold3/core/data/primitives/caches/lmdb.py b/openfold3/core/data/primitives/caches/lmdb.py index b6557aae0..0ca615ae0 100644 --- a/openfold3/core/data/primitives/caches/lmdb.py +++ b/openfold3/core/data/primitives/caches/lmdb.py @@ -123,6 +123,8 @@ def convert_datacache_to_lmdb( # TODO add logic to iteratively read the cache with ijson and write to LMDB # should be useful for super large caches raise NotImplementedError("Iterative mode is not yet implemented.") + else: + raise ValueError(f"Invalid mode: {mode}. Must be 'single-read' or 'iterative'.") class LMDBDict(Mapping[K, V], Generic[K, V]): diff --git a/openfold3/tests/core/data/primitives/caches/conftest.py b/openfold3/tests/core/data/primitives/caches/conftest.py new file mode 100644 index 000000000..6b220898c --- /dev/null +++ b/openfold3/tests/core/data/primitives/caches/conftest.py @@ -0,0 +1,67 @@ +"""Shared fixtures for cache tests.""" + +import json + +import pytest + +from openfold3.core.data.io.dataset_cache import read_datacache +from openfold3.core.data.primitives.caches.lmdb import convert_datacache_to_lmdb + +TEST_DATASET_CONFIG = { + "_type": "ProteinMonomerDatasetCache", + "name": "DummySet", + "structure_data": { + "test0": { + "chains": { + "0": { + "alignment_representative_id": "test_id0", + "template_ids": [], + "index": 0, + }, + }, + }, + "test1": { + "chains": { + "0": { + "alignment_representative_id": "test_id1", + "template_ids": [], + "index": 1, + }, + }, + }, + }, + "reference_molecule_data": { + "ALA": { + "conformer_gen_strategy": "default", + "fallback_conformer_pdb_id": None, + "canonical_smiles": "C[C@H](N)C(=O)O", + "set_fallback_to_nan": False, + }, + }, +} + + +@pytest.fixture() +def json_cache(tmp_path): + """Write the test config to a JSON file and return the path.""" + path = tmp_path / "cache.json" + with open(path, "w") as f: + json.dump(TEST_DATASET_CONFIG, f, indent=4) + return path + + +@pytest.fixture() +def lmdb_cache(tmp_path, json_cache): + """Convert the JSON cache to LMDB and return a DatasetCache loaded from it.""" + lmdb_dir = tmp_path / "cache_lmdb" + convert_datacache_to_lmdb(json_cache, lmdb_dir, map_size=2 * (1024**2)) + return read_datacache(lmdb_dir) + +@pytest.fixture() +def lmdb_dir(tmp_path, json_cache): + """Convert the JSON cache to LMDB, return the LMDB directory path.""" + from openfold3.core.data.primitives.caches.lmdb import convert_datacache_to_lmdb + + lmdb_path = tmp_path / "cache_lmdb_dir" + convert_datacache_to_lmdb(json_cache, lmdb_path, map_size=2 * (1024**2)) + return lmdb_path \ No newline at end of file diff --git a/openfold3/tests/core/data/primitives/caches/test_format.py b/openfold3/tests/core/data/primitives/caches/test_format.py new file mode 100644 index 000000000..cfb3f313b --- /dev/null +++ b/openfold3/tests/core/data/primitives/caches/test_format.py @@ -0,0 +1,61 @@ +"""Tests for DatasetCache LMDB construction and env lifecycle.""" + +import lmdb +import pytest + +from openfold3.core.data.io.dataset_cache import read_datacache +from openfold3.core.data.primitives.caches.lmdb import LMDBDict + + +class TestDatasetCacheFromLMDB: + def test_from_lmdb_sets_lmdb_env(self, lmdb_cache): + """from_lmdb should set _lmdb_env to a live lmdb.Environment.""" + assert lmdb_cache._lmdb_env is not None + assert isinstance(lmdb_cache._lmdb_env, lmdb.Environment) + + def test_from_json_lmdb_env_is_none(self, json_cache): + """from_json should leave _lmdb_env as None.""" + cache = read_datacache(json_cache) + assert cache._lmdb_env is None + + @pytest.mark.parametrize( + "field", + ["structure_data", "reference_molecule_data"], + ids=["structure_data", "reference_molecule_data"], + ) + def test_from_lmdb_fields_are_lmdb_dicts(self, lmdb_cache, field): + """LMDB-backed caches should use LMDBDict, not plain dicts.""" + assert isinstance(getattr(lmdb_cache, field), LMDBDict) + + @pytest.mark.parametrize( + ("field", "key", "attr", "expected"), + [ + ("structure_data", "test0", "chains.0.alignment_representative_id", "test_id0"), + ("structure_data", "test1", "chains.0.alignment_representative_id", "test_id1"), + ("reference_molecule_data", "ALA", "canonical_smiles", "C[C@H](N)C(=O)O"), + ], + ids=["structure_data-test0", "structure_data-test1", "reference_molecule_data-ALA"], + ) + def test_from_lmdb_lazy_read(self, lmdb_cache, field, key, attr, expected): + """Individual key lookups should return correct data through the live env.""" + value = getattr(lmdb_cache, field)[key] + for part in attr.split("."): + value = value[part] if isinstance(value, dict) else getattr(value, part) + assert value == expected + + def test_from_lmdb_env_shared_across_dicts(self, lmdb_cache): + """Both LMDBDicts must share the same env (LMDB forbids multiple opens).""" + assert ( + lmdb_cache.structure_data._lmdb_env + is lmdb_cache.reference_molecule_data._lmdb_env + ) + + @pytest.mark.parametrize( + "field", + ["structure_data", "reference_molecule_data"], + ids=["structure_data", "reference_molecule_data"], + ) + def test_from_lmdb_missing_key_raises(self, lmdb_cache, field): + """Accessing a non-existent key should raise KeyError.""" + with pytest.raises(KeyError): + getattr(lmdb_cache, field)["nonexistent"] diff --git a/openfold3/tests/core/data/primitives/caches/test_lmdb.py b/openfold3/tests/core/data/primitives/caches/test_lmdb.py new file mode 100644 index 000000000..12130181a --- /dev/null +++ b/openfold3/tests/core/data/primitives/caches/test_lmdb.py @@ -0,0 +1,82 @@ +# Copyright 2026 AlQuraishi Laboratory +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +"""Tests for the LMDB dict and convert_datacache_to_lmdb.""" + +import json + +import lmdb +import pytest + +from openfold3.core.data.io.dataset_cache import read_datacache +from openfold3.core.data.primitives.caches.lmdb import convert_datacache_to_lmdb + +from conftest import TEST_DATASET_CONFIG + + +class TestLMDBDict: + def test_lmdb_roundtrip(self, json_cache, lmdb_cache): + expected_cache = read_datacache(json_cache) + assert lmdb_cache == expected_cache + + +class TestConvertDatacacheToLMDB: + def test_env_closed_after_write(self, tmp_path, json_cache): + """The write-path context manager should close the env on return. + + LMDB forbids opening the same directory twice in one process. If + convert_datacache_to_lmdb leaked the env, this second open would raise + lmdb.Error. + """ + lmdb_dir = tmp_path / "lmdb" + convert_datacache_to_lmdb(json_cache, lmdb_dir, map_size=2 * (1024**2)) + + # Would raise "already open in this process" if the write env leaked + env = lmdb.open(str(lmdb_dir), readonly=True, lock=False, subdir=True) + env.close() + + @pytest.mark.parametrize( + ("prefix", "expected_keys"), + [ + ("structure_data", {"structure_data:test0", "structure_data:test1"}), + ("reference_molecule_data", {"reference_molecule_data:ALA"}), + ], + ids=["structure_data", "reference_molecule_data"], + ) + def test_written_keys(self, tmp_path, json_cache, prefix, expected_keys): + """All entries should be written as prefixed keys.""" + lmdb_dir = tmp_path / "lmdb" + convert_datacache_to_lmdb(json_cache, lmdb_dir, map_size=2 * (1024**2)) + + with lmdb.open(str(lmdb_dir), readonly=True, lock=False, subdir=True) as env: + with env.begin() as txn, txn.cursor() as cursor: + keys = { + k.decode() + for k, _ in cursor + if k.decode().startswith(prefix) + } + assert keys == expected_keys + + def test_metadata_keys_written(self, tmp_path, json_cache): + """_type and name metadata should be stored.""" + lmdb_dir = tmp_path / "lmdb" + convert_datacache_to_lmdb(json_cache, lmdb_dir, map_size=2 * (1024**2)) + + with lmdb.open(str(lmdb_dir), readonly=True, lock=False, subdir=True) as env: + with env.begin() as txn: + _type = json.loads(txn.get(b"_type").decode()) + name = json.loads(txn.get(b"name").decode()) + + assert _type == TEST_DATASET_CONFIG["_type"] + assert name == TEST_DATASET_CONFIG["name"] diff --git a/openfold3/tests/core/data/primitives/caches/test_read_datacache.py b/openfold3/tests/core/data/primitives/caches/test_read_datacache.py new file mode 100644 index 000000000..6d190e36b --- /dev/null +++ b/openfold3/tests/core/data/primitives/caches/test_read_datacache.py @@ -0,0 +1,46 @@ +"""Tests for the is_dir (LMDB) branch of read_datacache.""" + +import pytest + +from openfold3.core.data.io.dataset_cache import read_datacache +from openfold3.core.data.primitives.caches.lmdb import LMDBDict + + + +class TestReadDatacacheLMDB: + def test_type_peek_env_cleaned_up(self, lmdb_dir): + """read_datacache opens a short-lived env to peek at _type, then closes it. + + If the peek env leaked, from_lmdb's lmdb.open on the same directory + would raise "already open in this process". A successful return + proves the peek env was closed by the context manager. + """ + cache = read_datacache(lmdb_dir) + assert cache._lmdb_env is not None + + def test_returns_correct_type(self, lmdb_dir): + """Should infer the correct DatasetCache subclass from _type.""" + cache = read_datacache(lmdb_dir) + assert type(cache).__name__ == "ProteinMonomerDatasetCache" + + @pytest.mark.parametrize( + "field", + ["structure_data", "reference_molecule_data"], + ids=["structure_data", "reference_molecule_data"], + ) + def test_fields_are_lmdb_dicts(self, lmdb_dir, field): + """LMDB-backed fields should be LMDBDict instances, not plain dicts.""" + cache = read_datacache(lmdb_dir) + assert isinstance(getattr(cache, field), LMDBDict) + + def test_invalid_path_raises(self, tmp_path): + """A path that is neither file nor directory should raise ValueError.""" + bogus = tmp_path / "does_not_exist" + with pytest.raises(ValueError, match="Invalid datacache path"): + read_datacache(bogus) + + def test_lmdb_env_is_readonly(self, lmdb_dir): + """The env held by from_lmdb should be opened readonly.""" + cache = read_datacache(lmdb_dir) + env_flags = cache._lmdb_env.flags() + assert env_flags["readonly"] is True diff --git a/openfold3/tests/test_lmdb.py b/openfold3/tests/test_lmdb.py deleted file mode 100644 index b00bd050a..000000000 --- a/openfold3/tests/test_lmdb.py +++ /dev/null @@ -1,77 +0,0 @@ -# Copyright 2026 AlQuraishi Laboratory -# -# Licensed under the Apache License, Version 2.0 (the "License"); -# you may not use this file except in compliance with the License. -# You may obtain a copy of the License at -# -# http://www.apache.org/licenses/LICENSE-2.0 -# -# Unless required by applicable law or agreed to in writing, software -# distributed under the License is distributed on an "AS IS" BASIS, -# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. -# See the License for the specific language governing permissions and -# limitations under the License. - -"""Helper functions to test the lmdb dict""" - -import json - -import pytest # noqa: F401 - used for pytest tmp fixture - -from openfold3.core.data.io.dataset_cache import read_datacache -from openfold3.core.data.primitives.caches.lmdb import ( - convert_datacache_to_lmdb, -) - -TEST_DATASET_CONFIG = { - "_type": "ProteinMonomerDatasetCache", - "name": "DummySet", - "structure_data": { - "test0": { - "chains": { - "0": { - "alignment_representative_id": "test_id0", - "template_ids": [], - "index": 0, - }, - }, - }, - "test1": { - "chains": { - "0": { - "alignment_representative_id": "test_id1", - "template_ids": [], - "index": 1, - }, - }, - }, - }, - "reference_molecule_data": { - "ALA": { - "conformer_gen_strategy": "default", - "fallback_conformer_pdb_id": None, - "canonical_smiles": "C[C@H](N)C(=O)O", - "set_fallback_to_nan": False, - }, - }, -} - - -class TestLMDBDict: - def test_lmdb_roundtrip(self, tmp_path): - # Save dummy json - test_config_json = tmp_path / "test_config.json" - with open(test_config_json, "w") as f: - json.dump(TEST_DATASET_CONFIG, f, indent=4) - - # Create LMDB - test_lmdb_dir = tmp_path / "test_lmdb" - map_size = 2 * (1024**2) # 2 MB - convert_datacache_to_lmdb(test_config_json, test_lmdb_dir, map_size) - - # read lmdb - lmdb_cache = read_datacache(test_lmdb_dir) - # compare with json reloaded cache - expected_cache = read_datacache(test_config_json) - - assert lmdb_cache == expected_cache From 8a745e902a32018eee8e2e3a386cb7358d83d86a Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Thu, 9 Apr 2026 03:06:44 -0700 Subject: [PATCH 13/22] more linting --- .../core/data/primitives/caches/conftest.py | 3 ++- .../data/primitives/caches/test_format.py | 20 +++++++++++--- .../core/data/primitives/caches/test_lmdb.py | 26 +++++++++---------- .../primitives/caches/test_read_datacache.py | 1 - 4 files changed, 32 insertions(+), 18 deletions(-) diff --git a/openfold3/tests/core/data/primitives/caches/conftest.py b/openfold3/tests/core/data/primitives/caches/conftest.py index 6b220898c..196431210 100644 --- a/openfold3/tests/core/data/primitives/caches/conftest.py +++ b/openfold3/tests/core/data/primitives/caches/conftest.py @@ -57,6 +57,7 @@ def lmdb_cache(tmp_path, json_cache): convert_datacache_to_lmdb(json_cache, lmdb_dir, map_size=2 * (1024**2)) return read_datacache(lmdb_dir) + @pytest.fixture() def lmdb_dir(tmp_path, json_cache): """Convert the JSON cache to LMDB, return the LMDB directory path.""" @@ -64,4 +65,4 @@ def lmdb_dir(tmp_path, json_cache): lmdb_path = tmp_path / "cache_lmdb_dir" convert_datacache_to_lmdb(json_cache, lmdb_path, map_size=2 * (1024**2)) - return lmdb_path \ No newline at end of file + return lmdb_path diff --git a/openfold3/tests/core/data/primitives/caches/test_format.py b/openfold3/tests/core/data/primitives/caches/test_format.py index cfb3f313b..f7f4645e2 100644 --- a/openfold3/tests/core/data/primitives/caches/test_format.py +++ b/openfold3/tests/core/data/primitives/caches/test_format.py @@ -30,11 +30,25 @@ def test_from_lmdb_fields_are_lmdb_dicts(self, lmdb_cache, field): @pytest.mark.parametrize( ("field", "key", "attr", "expected"), [ - ("structure_data", "test0", "chains.0.alignment_representative_id", "test_id0"), - ("structure_data", "test1", "chains.0.alignment_representative_id", "test_id1"), + ( + "structure_data", + "test0", + "chains.0.alignment_representative_id", + "test_id0", + ), + ( + "structure_data", + "test1", + "chains.0.alignment_representative_id", + "test_id1", + ), ("reference_molecule_data", "ALA", "canonical_smiles", "C[C@H](N)C(=O)O"), ], - ids=["structure_data-test0", "structure_data-test1", "reference_molecule_data-ALA"], + ids=[ + "structure_data-test0", + "structure_data-test1", + "reference_molecule_data-ALA", + ], ) def test_from_lmdb_lazy_read(self, lmdb_cache, field, key, attr, expected): """Individual key lookups should return correct data through the live env.""" diff --git a/openfold3/tests/core/data/primitives/caches/test_lmdb.py b/openfold3/tests/core/data/primitives/caches/test_lmdb.py index 12130181a..03deb112b 100644 --- a/openfold3/tests/core/data/primitives/caches/test_lmdb.py +++ b/openfold3/tests/core/data/primitives/caches/test_lmdb.py @@ -18,12 +18,11 @@ import lmdb import pytest +from conftest import TEST_DATASET_CONFIG from openfold3.core.data.io.dataset_cache import read_datacache from openfold3.core.data.primitives.caches.lmdb import convert_datacache_to_lmdb -from conftest import TEST_DATASET_CONFIG - class TestLMDBDict: def test_lmdb_roundtrip(self, json_cache, lmdb_cache): @@ -59,13 +58,12 @@ def test_written_keys(self, tmp_path, json_cache, prefix, expected_keys): lmdb_dir = tmp_path / "lmdb" convert_datacache_to_lmdb(json_cache, lmdb_dir, map_size=2 * (1024**2)) - with lmdb.open(str(lmdb_dir), readonly=True, lock=False, subdir=True) as env: - with env.begin() as txn, txn.cursor() as cursor: - keys = { - k.decode() - for k, _ in cursor - if k.decode().startswith(prefix) - } + with ( + lmdb.open(str(lmdb_dir), readonly=True, lock=False, subdir=True) as env, + env.begin() as txn, + txn.cursor() as cursor, + ): + keys = {k.decode() for k, _ in cursor if k.decode().startswith(prefix)} assert keys == expected_keys def test_metadata_keys_written(self, tmp_path, json_cache): @@ -73,10 +71,12 @@ def test_metadata_keys_written(self, tmp_path, json_cache): lmdb_dir = tmp_path / "lmdb" convert_datacache_to_lmdb(json_cache, lmdb_dir, map_size=2 * (1024**2)) - with lmdb.open(str(lmdb_dir), readonly=True, lock=False, subdir=True) as env: - with env.begin() as txn: - _type = json.loads(txn.get(b"_type").decode()) - name = json.loads(txn.get(b"name").decode()) + with ( + lmdb.open(str(lmdb_dir), readonly=True, lock=False, subdir=True) as env, + env.begin() as txn, + ): + _type = json.loads(txn.get(b"_type").decode()) + name = json.loads(txn.get(b"name").decode()) assert _type == TEST_DATASET_CONFIG["_type"] assert name == TEST_DATASET_CONFIG["name"] diff --git a/openfold3/tests/core/data/primitives/caches/test_read_datacache.py b/openfold3/tests/core/data/primitives/caches/test_read_datacache.py index 6d190e36b..74358b359 100644 --- a/openfold3/tests/core/data/primitives/caches/test_read_datacache.py +++ b/openfold3/tests/core/data/primitives/caches/test_read_datacache.py @@ -6,7 +6,6 @@ from openfold3.core.data.primitives.caches.lmdb import LMDBDict - class TestReadDatacacheLMDB: def test_type_peek_env_cleaned_up(self, lmdb_dir): """read_datacache opens a short-lived env to peek at _type, then closes it. From ba24b95e832feb1a49ff673b7a46c99bb7ad8394 Mon Sep 17 00:00:00 2001 From: Jan Domanski Date: Thu, 9 Apr 2026 04:00:34 -0700 Subject: [PATCH 14/22] missed a dep: regenerate pixi.lock --- pixi.lock | 88 +++++++++++++++++++++++++++++++++++++++++++++++++- pixi.toml | 1 + pyproject.toml | 2 ++ 3 files changed, 90 insertions(+), 1 deletion(-) diff --git a/pixi.lock b/pixi.lock index eb5c4dbbb..e04bb9d69 100644 --- a/pixi.lock +++ b/pixi.lock @@ -338,6 +338,8 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-9.0.2-pyhcf101f3_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-benchmark-5.2.3-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-cov-7.1.0-pyhcf101f3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-datadir-1.8.0-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-regressions-2.10.0-pyhc455866_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-xdist-3.8.0-pyhd8ed1ab_0.conda - 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requires-python = ">=3.10" dependencies = [ "numpy", From de7e3312068628aa11589491fa1c7674cde8032a Mon Sep 17 00:00:00 2001 From: Tim Adler Date: Thu, 9 Apr 2026 20:05:57 +0200 Subject: [PATCH 16/22] First draft for rocm env --- pixi.toml | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) diff --git a/pixi.toml b/pixi.toml index ec9e136e1..a11bb1169 100644 --- a/pixi.toml +++ b/pixi.toml @@ -133,6 +133,13 @@ openfold3-cuda13-pypi = { no-default-feature = true, features = [ "openfold3-editable-full", "tests" ] } +openfold3-rocm7 = { no-default-feature = true, features = [ + "python", + "pytorch-pypi-rocm7", + "not-in-pypi", + # "openfold3-editable", + # "tests", +] } # Maybe we should have solve-groups, but how to conciliate between e.g. cu12 and cu13? # N.B. at the moment all these are editable installs @@ -253,6 +260,18 @@ torch = { version = "*", index = "https://download.pytorch.org/whl/cu129" } pytorch-lightning = "*" torch = { version = "*", index = "https://download.pytorch.org/whl/cu130" } +[feature.pytorch-pypi-rocm7] + + # platforms = ["linux-64", "linux-aarch64"] + + # [feature.pytorch-pypi-rocm7.dependencies] + # Could not find an ABI compliant pytorch version otherwise + # python = "<3.14" + + [feature.pytorch-pypi-rocm7.pypi-dependencies] + pytorch-lightning = "*" + torch = { version = "*", index = "https://download.pytorch.org/whl/rocm7.2" } + [feature.cuda12] platforms = ["linux-64", "linux-aarch64"] From 0d6d0fc9668ce036885efc884bff733adf58d47a Mon Sep 17 00:00:00 2001 From: Ubuntu Date: Fri, 10 Apr 2026 08:28:06 +0000 Subject: [PATCH 17/22] First working install --- pixi.lock | 1355 ++++++++++++++++++++++++++++++++++++++++++++++++++++- pixi.toml | 14 +- 2 files changed, 1356 insertions(+), 13 deletions(-) diff --git a/pixi.lock b/pixi.lock index e04bb9d69..c06aadc4e 100644 --- a/pixi.lock +++ b/pixi.lock @@ -3953,6 +3953,329 @@ environments: - 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# platforms = ["linux-64", "linux-aarch64"] + platforms = ["linux-64"] - # [feature.pytorch-pypi-rocm7.dependencies] - # Could not find an ABI compliant pytorch version otherwise - # python = "<3.14" + [feature.pytorch-pypi-rocm7.dependencies] + # torch 2.11.0+rocm7.2 requires setuptools<82 + setuptools = "<82" [feature.pytorch-pypi-rocm7.pypi-dependencies] pytorch-lightning = "*" torch = { version = "*", index = "https://download.pytorch.org/whl/rocm7.2" } + triton-rocm = { version = "*", index = "https://download.pytorch.org/whl/rocm7.2" } [feature.cuda12] From 89815f8220adf2c427d9d7bbd01d3b341fda9e4e Mon Sep 17 00:00:00 2001 From: Ubuntu Date: Fri, 10 Apr 2026 08:38:01 +0000 Subject: [PATCH 18/22] Remove pytorch-lighting dep in pixi.toml --- pixi.toml | 1 - 1 file changed, 1 deletion(-) diff --git a/pixi.toml b/pixi.toml index 75b885e97..9e6782ad9 100644 --- a/pixi.toml +++ b/pixi.toml @@ -270,7 +270,6 @@ torch = { version = "*", index = "https://download.pytorch.org/whl/cu130" } setuptools = "<82" [feature.pytorch-pypi-rocm7.pypi-dependencies] - pytorch-lightning = "*" torch = { version = "*", index = "https://download.pytorch.org/whl/rocm7.2" } triton-rocm = { version = "*", index = "https://download.pytorch.org/whl/rocm7.2" } From 19961d2c1559a1e85a047347231280c153c26ed1 Mon Sep 17 00:00:00 2001 From: Gagan Date: Mon, 27 Apr 2026 11:06:19 +0000 Subject: [PATCH 19/22] test: add per-platform snapshots for triangular attention and multiplicative update Floating point arithmetic is not associative: different hardware parallelizes reductions (e.g. matrix multiplications, attention softmax) in different orders, accumulating rounding errors differently. CUDA and ROCm therefore produce results that diverge by up to ~2e-6 even on identical inputs. Snapshot comparisons are now routed to nvidia/ or rocm/ subdirectories based on torch.version.hip, so each platform validates consistency with itself across code changes. --- openfold3/tests/conftest.py | 18 ++++++++++++++---- .../{ => nvidia}/_snapshot_env.json | 0 .../{ => nvidia}/test_shape_cpu_False_.npz | Bin .../{ => nvidia}/test_shape_cpu_True_.npz | Bin .../{ => nvidia}/test_shape_cuda_False_.npz | Bin .../{ => nvidia}/test_shape_cuda_True_.npz | Bin .../rocm/_snapshot_env.json | 7 +++++++ .../rocm/test_shape_cpu_False_.npz | Bin 0 -> 459060 bytes .../rocm/test_shape_cpu_True_.npz | Bin 0 -> 453572 bytes .../rocm/test_shape_cuda_False_.npz | Bin 0 -> 459955 bytes .../rocm/test_shape_cuda_True_.npz | Bin 0 -> 455505 bytes .../{ => nvidia}/_snapshot_env.json | 0 .../{ => nvidia}/test_shape_cpu_.npz | Bin .../{ => nvidia}/test_shape_cuda_.npz | Bin .../rocm/_snapshot_env.json | 7 +++++++ .../rocm/test_shape_cpu_.npz | Bin 0 -> 450998 bytes .../rocm/test_shape_cuda_.npz | Bin 0 -> 448469 bytes 17 files changed, 28 insertions(+), 4 deletions(-) rename openfold3/tests/test_data/snapshots/test_triangular_attention/{ => nvidia}/_snapshot_env.json (100%) rename openfold3/tests/test_data/snapshots/test_triangular_attention/{ => nvidia}/test_shape_cpu_False_.npz (100%) rename openfold3/tests/test_data/snapshots/test_triangular_attention/{ => nvidia}/test_shape_cpu_True_.npz (100%) rename openfold3/tests/test_data/snapshots/test_triangular_attention/{ => nvidia}/test_shape_cuda_False_.npz (100%) rename openfold3/tests/test_data/snapshots/test_triangular_attention/{ => nvidia}/test_shape_cuda_True_.npz (100%) create mode 100644 openfold3/tests/test_data/snapshots/test_triangular_attention/rocm/_snapshot_env.json create mode 100644 openfold3/tests/test_data/snapshots/test_triangular_attention/rocm/test_shape_cpu_False_.npz create mode 100644 openfold3/tests/test_data/snapshots/test_triangular_attention/rocm/test_shape_cpu_True_.npz create mode 100644 openfold3/tests/test_data/snapshots/test_triangular_attention/rocm/test_shape_cuda_False_.npz create mode 100644 openfold3/tests/test_data/snapshots/test_triangular_attention/rocm/test_shape_cuda_True_.npz rename openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/{ => nvidia}/_snapshot_env.json (100%) rename openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/{ => nvidia}/test_shape_cpu_.npz (100%) rename openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/{ => nvidia}/test_shape_cuda_.npz (100%) create mode 100644 openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/rocm/_snapshot_env.json create mode 100644 openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/rocm/test_shape_cpu_.npz create mode 100644 openfold3/tests/test_data/snapshots/test_triangular_multiplicative_update/rocm/test_shape_cuda_.npz diff --git a/openfold3/tests/conftest.py b/openfold3/tests/conftest.py index 1e75e13af..89b71c6b8 100644 --- a/openfold3/tests/conftest.py +++ b/openfold3/tests/conftest.py @@ -138,6 +138,11 @@ def _check_snapshot_env(snapshot_dir: Path) -> None: ) +def _snapshot_platform() -> str: + """Return 'rocm' when running on an AMD GPU, 'nvidia' otherwise.""" + return "rocm" if torch.version.hip is not None else "nvidia" + + def _write_snapshot_env(snapshot_dir: Path) -> None: """Write current environment metadata alongside snapshots.""" SnapshotEnv.current().to_json(snapshot_dir / _SNAPSHOT_ENV_FILE) @@ -150,8 +155,9 @@ def pytest_sessionfinish(session, exitstatus): snapshots_root = Path(__file__).parent / "test_data" / "snapshots" if snapshots_root.exists(): for subdir in snapshots_root.iterdir(): - if subdir.is_dir() and any(subdir.glob("*.npz")): - _write_snapshot_env(subdir) + platform_dir = subdir / _snapshot_platform() + if platform_dir.is_dir() and any(platform_dir.glob("*.npz")): + _write_snapshot_env(platform_dir) @pytest.fixture(scope="session", autouse=True) @@ -234,9 +240,13 @@ def biotite_ccd_wrapper(): @pytest.fixture(scope="module") def original_datadir(request: pytest.FixtureRequest) -> Path: - """Redirect pytest-regressions snapshot storage to test_data/snapshots/.""" + """Redirect pytest-regressions snapshot storage to test_data/snapshots//.""" datadir = ( - Path(__file__).parent / "test_data" / "snapshots" / Path(request.path).stem + Path(__file__).parent + / "test_data" + / "snapshots" + / Path(request.path).stem + / _snapshot_platform() ) _check_snapshot_env(datadir) return datadir diff --git a/openfold3/tests/test_data/snapshots/test_triangular_attention/_snapshot_env.json b/openfold3/tests/test_data/snapshots/test_triangular_attention/nvidia/_snapshot_env.json similarity index 100% rename from openfold3/tests/test_data/snapshots/test_triangular_attention/_snapshot_env.json rename to openfold3/tests/test_data/snapshots/test_triangular_attention/nvidia/_snapshot_env.json diff --git a/openfold3/tests/test_data/snapshots/test_triangular_attention/test_shape_cpu_False_.npz b/openfold3/tests/test_data/snapshots/test_triangular_attention/nvidia/test_shape_cpu_False_.npz similarity index 100% rename from openfold3/tests/test_data/snapshots/test_triangular_attention/test_shape_cpu_False_.npz rename to openfold3/tests/test_data/snapshots/test_triangular_attention/nvidia/test_shape_cpu_False_.npz diff --git a/openfold3/tests/test_data/snapshots/test_triangular_attention/test_shape_cpu_True_.npz b/openfold3/tests/test_data/snapshots/test_triangular_attention/nvidia/test_shape_cpu_True_.npz similarity index 100% rename from openfold3/tests/test_data/snapshots/test_triangular_attention/test_shape_cpu_True_.npz rename to openfold3/tests/test_data/snapshots/test_triangular_attention/nvidia/test_shape_cpu_True_.npz diff --git a/openfold3/tests/test_data/snapshots/test_triangular_attention/test_shape_cuda_False_.npz b/openfold3/tests/test_data/snapshots/test_triangular_attention/nvidia/test_shape_cuda_False_.npz similarity index 100% rename from openfold3/tests/test_data/snapshots/test_triangular_attention/test_shape_cuda_False_.npz rename to openfold3/tests/test_data/snapshots/test_triangular_attention/nvidia/test_shape_cuda_False_.npz diff --git a/openfold3/tests/test_data/snapshots/test_triangular_attention/test_shape_cuda_True_.npz b/openfold3/tests/test_data/snapshots/test_triangular_attention/nvidia/test_shape_cuda_True_.npz similarity index 100% rename from openfold3/tests/test_data/snapshots/test_triangular_attention/test_shape_cuda_True_.npz rename to openfold3/tests/test_data/snapshots/test_triangular_attention/nvidia/test_shape_cuda_True_.npz diff --git a/openfold3/tests/test_data/snapshots/test_triangular_attention/rocm/_snapshot_env.json b/openfold3/tests/test_data/snapshots/test_triangular_attention/rocm/_snapshot_env.json new file mode 100644 index 000000000..79b527825 --- /dev/null +++ b/openfold3/tests/test_data/snapshots/test_triangular_attention/rocm/_snapshot_env.json @@ -0,0 +1,7 @@ +{ + "torch_version": "2.11.0+rocm7.2", + "python_version": "3.13.13", + "cuda_version": null, + "cudnn_version": "3005001", + "gpu_name": "AMD Instinct MI300X" +} diff --git a/openfold3/tests/test_data/snapshots/test_triangular_attention/rocm/test_shape_cpu_False_.npz 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[] + size: 433413 + timestamp: 1764777166076 From 433f266cf27ef378a2261adf20e2aec452e94080 Mon Sep 17 00:00:00 2001 From: Tim Adler Date: Tue, 28 Apr 2026 11:30:40 +0200 Subject: [PATCH 21/22] Revert accidental formatting changes --- docs/source/modern-conda-environments-with-pixi.md | 2 +- .../tests/core/data/primitives/caches/test_read_datacache.py | 1 + pyproject.toml | 1 + 3 files changed, 3 insertions(+), 1 deletion(-) diff --git a/docs/source/modern-conda-environments-with-pixi.md b/docs/source/modern-conda-environments-with-pixi.md index d90bfd566..a4abad41d 100644 --- a/docs/source/modern-conda-environments-with-pixi.md +++ b/docs/source/modern-conda-environments-with-pixi.md @@ -12,4 +12,4 @@ Here is an overview diagram showing the various environments and features curren ```{figure} ../imgs/pixi-environments-and-features.png :class: only-light :alt: Pixi for OpenFold – environments and features -``` +``` \ No newline at end of file diff --git a/openfold3/tests/core/data/primitives/caches/test_read_datacache.py b/openfold3/tests/core/data/primitives/caches/test_read_datacache.py index fe5c57659..1891909c7 100644 --- a/openfold3/tests/core/data/primitives/caches/test_read_datacache.py +++ b/openfold3/tests/core/data/primitives/caches/test_read_datacache.py @@ -11,6 +11,7 @@ # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. # See the License for the specific language governing permissions and # limitations under the License. + """Tests for the is_dir (LMDB) branch of read_datacache.""" import pytest diff --git a/pyproject.toml b/pyproject.toml index 6e26a342a..40d04e8b7 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -99,6 +99,7 @@ test = [ "debugpy", ] + [tool.setuptools_scm] fallback_version = "0.4.1-dev" From dda150d40fe8c6127adc4ec630935aad93f9977a Mon Sep 17 00:00:00 2001 From: Tim Adler Date: Tue, 28 Apr 2026 16:43:07 +0200 Subject: [PATCH 22/22] Update docs --- 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openfold3-cuda12 and openfold-cuda13 (linux-64, linux-aarch64) + - openfold3-rocm7 (linux-64) For more information, including rationale, tips and tricks, see [Modern Conda Environments with Pixi](./modern-conda-environments-with-pixi.md).