{chem}[foss/2021b] PSI4 v1.5 w/ Python 3.9.6 by sassy-crick · Pull Request #14931 · easybuilders/easybuild-easyconfigs

sassy-crick · 2022-02-04T10:28:32Z

(created using eb --new-pr)

Dependencies:

…cmake_release.patch

boegelbot · 2022-02-04T10:53:50Z

@sassy-crick: Tests failed in GitHub Actions, see https://github.com/easybuilders/easybuild-easyconfigs/actions/runs/1794430173
Output from first failing test suite run:

ERROR: test_conflicts (test.easyconfigs.easyconfigs.EasyConfigTest)
Check whether any conflicts occur in software dependency graphs.
----------------------------------------------------------------------
Traceback (most recent call last):
  File "test/easyconfigs/easyconfigs.py", line 296, in test_conflicts
    self.assertFalse(check_conflicts(self.ordered_specs, modules_tool(), check_inter_ec_conflicts=False),
  File "test/easyconfigs/easyconfigs.py", line 254, in ordered_specs
    EasyConfigTest.resolve_all_dependencies()
  File "test/easyconfigs/easyconfigs.py", line 206, in resolve_all_dependencies
    cls._parsed_easyconfigs, modules_tool(), retain_all_deps=True)
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 461, in resolve_dependencies
    raise_error_missing_deps(totally_missing, extra_msg="no easyconfig file or existing module found")
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 324, in raise_error_missing_deps
    raise EasyBuildError(error_msg)
EasyBuildError: 'Missing dependencies: PCMSolver/1.3.0-foss-2021b, CheMPS2/1.8.11-foss-2021b, deepdiff/5.7.0-foss-2021b (no easyconfig file or existing module found)'

======================================================================
ERROR: test_dep_graph (test.easyconfigs.easyconfigs.EasyConfigTest)
Unit test that builds a full dependency graph.
----------------------------------------------------------------------
Traceback (most recent call last):
  File "test/easyconfigs/easyconfigs.py", line 283, in test_dep_graph
    dep_graph(fn, self.ordered_specs)
  File "test/easyconfigs/easyconfigs.py", line 254, in ordered_specs
    EasyConfigTest.resolve_all_dependencies()
  File "test/easyconfigs/easyconfigs.py", line 206, in resolve_all_dependencies
    cls._parsed_easyconfigs, modules_tool(), retain_all_deps=True)
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 461, in resolve_dependencies
    raise_error_missing_deps(totally_missing, extra_msg="no easyconfig file or existing module found")
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 324, in raise_error_missing_deps
    raise EasyBuildError(error_msg)
EasyBuildError: 'Missing dependencies: PCMSolver/1.3.0-foss-2021b, CheMPS2/1.8.11-foss-2021b, deepdiff/5.7.0-foss-2021b (no easyconfig file or existing module found)'

======================================================================
ERROR: test_dep_versions_per_toolchain_generation (test.easyconfigs.easyconfigs.EasyConfigTest)
----------------------------------------------------------------------
Traceback (most recent call last):
  File "test/easyconfigs/easyconfigs.py", line 763, in test_dep_versions_per_toolchain_generation
    for ec in self.ordered_specs:
  File "test/easyconfigs/easyconfigs.py", line 254, in ordered_specs
    EasyConfigTest.resolve_all_dependencies()
  File "test/easyconfigs/easyconfigs.py", line 206, in resolve_all_dependencies
    cls._parsed_easyconfigs, modules_tool(), retain_all_deps=True)
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 461, in resolve_dependencies
    raise_error_missing_deps(totally_missing, extra_msg="no easyconfig file or existing module found")
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 324, in raise_error_missing_deps
    raise EasyBuildError(error_msg)
EasyBuildError: 'Missing dependencies: PCMSolver/1.3.0-foss-2021b, CheMPS2/1.8.11-foss-2021b, deepdiff/5.7.0-foss-2021b (no easyconfig file or existing module found)'

----------------------------------------------------------------------
Ran 14175 tests in 639.215s

FAILED (errors=3)
ERROR: Not all tests were successful

bleep, bloop, I'm just a bot (boegelbot v20200716.01)
Please talk to my owner @boegel if you notice you me acting stupid),
or submit a pull request to https://github.com/boegel/boegelbot fix the problem.

…o 16887

sassy-crick · 2022-12-14T14:29:12Z

Further the work I done at PR #16887 I have updated this PR as well in the hope to at least help somebody who needs to install it. :-)

…asyconfigs into 20220204102755_new_pr_PSI415

boegelbot · 2022-12-14T15:24:03Z

@sassy-crick: Tests failed in GitHub Actions, see https://github.com/easybuilders/easybuild-easyconfigs/actions/runs/3695765203
Output from first failing test suite run:

ERROR: test_conflicts (test.easyconfigs.easyconfigs.EasyConfigTest)
Check whether any conflicts occur in software dependency graphs.
----------------------------------------------------------------------
Traceback (most recent call last):
  File "test/easyconfigs/easyconfigs.py", line 326, in test_conflicts
    self.assertFalse(check_conflicts(self.ordered_specs, modules_tool(), check_inter_ec_conflicts=False),
  File "test/easyconfigs/easyconfigs.py", line 278, in ordered_specs
    EasyConfigTest.resolve_all_dependencies()
  File "test/easyconfigs/easyconfigs.py", line 216, in resolve_all_dependencies
    cls._parsed_easyconfigs, modules_tool(), retain_all_deps=True)
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 461, in resolve_dependencies
    raise_error_missing_deps(totally_missing, extra_msg="no easyconfig file or existing module found")
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 324, in raise_error_missing_deps
    raise EasyBuildError(error_msg)
EasyBuildError: 'Missing dependencies: pytest/7.1.3-foss-2021b, pydantic/1.10.2-foss-2021b, Pint/0.19.2-foss-2021b, py-cpuinfo/8.0.0-foss-2021b, qcengine/0.24.1-foss-2021b, libefp/1.5.0-foss-2021b-psi4, pylibefp/0.6.1-foss-2021b, dkh/1.2-foss-2021b-psi4, Libint2/5-4-3-6-5-4_1-foss-2021b-lmax-5-psi4, libecpint/1.0.7-foss-2021b-psi4, gau2grid/2.0.7-foss-2021b-lmax-5-psi4, ambit/733c529-foss-2021b-psi4, gdma/2.2.6-foss-2021b, simint/0.7-foss-2021b-lmax-5-vec-avx-psi4 (no easyconfig file or existing module found)'

======================================================================
ERROR: test_dep_graph (test.easyconfigs.easyconfigs.EasyConfigTest)
Unit test that builds a full dependency graph.
----------------------------------------------------------------------
Traceback (most recent call last):
  File "test/easyconfigs/easyconfigs.py", line 313, in test_dep_graph
    dep_graph(fn, self.ordered_specs)
  File "test/easyconfigs/easyconfigs.py", line 278, in ordered_specs
    EasyConfigTest.resolve_all_dependencies()
  File "test/easyconfigs/easyconfigs.py", line 216, in resolve_all_dependencies
    cls._parsed_easyconfigs, modules_tool(), retain_all_deps=True)
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 461, in resolve_dependencies
    raise_error_missing_deps(totally_missing, extra_msg="no easyconfig file or existing module found")
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 324, in raise_error_missing_deps
    raise EasyBuildError(error_msg)
EasyBuildError: 'Missing dependencies: pytest/7.1.3-foss-2021b, pydantic/1.10.2-foss-2021b, Pint/0.19.2-foss-2021b, py-cpuinfo/8.0.0-foss-2021b, qcengine/0.24.1-foss-2021b, libefp/1.5.0-foss-2021b-psi4, pylibefp/0.6.1-foss-2021b, dkh/1.2-foss-2021b-psi4, Libint2/5-4-3-6-5-4_1-foss-2021b-lmax-5-psi4, libecpint/1.0.7-foss-2021b-psi4, gau2grid/2.0.7-foss-2021b-lmax-5-psi4, ambit/733c529-foss-2021b-psi4, gdma/2.2.6-foss-2021b, simint/0.7-foss-2021b-lmax-5-vec-avx-psi4 (no easyconfig file or existing module found)'

======================================================================
ERROR: test_dep_versions_per_toolchain_generation (test.easyconfigs.easyconfigs.EasyConfigTest)
----------------------------------------------------------------------
Traceback (most recent call last):
  File "test/easyconfigs/easyconfigs.py", line 845, in test_dep_versions_per_toolchain_generation
    for ec in self.ordered_specs:
  File "test/easyconfigs/easyconfigs.py", line 278, in ordered_specs
    EasyConfigTest.resolve_all_dependencies()
  File "test/easyconfigs/easyconfigs.py", line 216, in resolve_all_dependencies
    cls._parsed_easyconfigs, modules_tool(), retain_all_deps=True)
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 461, in resolve_dependencies
    raise_error_missing_deps(totally_missing, extra_msg="no easyconfig file or existing module found")
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 324, in raise_error_missing_deps
    raise EasyBuildError(error_msg)
EasyBuildError: 'Missing dependencies: pytest/7.1.3-foss-2021b, pydantic/1.10.2-foss-2021b, Pint/0.19.2-foss-2021b, py-cpuinfo/8.0.0-foss-2021b, qcengine/0.24.1-foss-2021b, libefp/1.5.0-foss-2021b-psi4, pylibefp/0.6.1-foss-2021b, dkh/1.2-foss-2021b-psi4, Libint2/5-4-3-6-5-4_1-foss-2021b-lmax-5-psi4, libecpint/1.0.7-foss-2021b-psi4, gau2grid/2.0.7-foss-2021b-lmax-5-psi4, ambit/733c529-foss-2021b-psi4, gdma/2.2.6-foss-2021b, simint/0.7-foss-2021b-lmax-5-vec-avx-psi4 (no easyconfig file or existing module found)'

----------------------------------------------------------------------
Ran 15944 tests in 833.699s

FAILED (errors=3)
ERROR: Not all tests were successful

bleep, bloop, I'm just a bot (boegelbot v20200716.01)
Please talk to my owner @boegel if you notice you me acting stupid),
or submit a pull request to https://github.com/boegel/boegelbot fix the problem.

boegelbot · 2022-12-16T18:24:04Z

@sassy-crick: Tests failed in GitHub Actions, see https://github.com/easybuilders/easybuild-easyconfigs/actions/runs/3715232555
Output from first failing test suite run:

ERROR: test_conflicts (test.easyconfigs.easyconfigs.EasyConfigTest)
Check whether any conflicts occur in software dependency graphs.
----------------------------------------------------------------------
Traceback (most recent call last):
  File "test/easyconfigs/easyconfigs.py", line 326, in test_conflicts
    self.assertFalse(check_conflicts(self.ordered_specs, modules_tool(), check_inter_ec_conflicts=False),
  File "test/easyconfigs/easyconfigs.py", line 278, in ordered_specs
    EasyConfigTest.resolve_all_dependencies()
  File "test/easyconfigs/easyconfigs.py", line 216, in resolve_all_dependencies
    cls._parsed_easyconfigs, modules_tool(), retain_all_deps=True)
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 461, in resolve_dependencies
    raise_error_missing_deps(totally_missing, extra_msg="no easyconfig file or existing module found")
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 324, in raise_error_missing_deps
    raise EasyBuildError(error_msg)
EasyBuildError: 'Missing dependencies: pytest/7.1.3-foss-2021b, pydantic/1.10.2-foss-2021b, Pint/0.19.2-foss-2021b, py-cpuinfo/8.0.0-foss-2021b, qcengine/0.24.1-foss-2021b, libefp/1.5.0-foss-2021b-psi4, pylibefp/0.6.1-foss-2021b-qcengine-0.24.1, dkh/1.2-foss-2021b-psi4, Libint2/5-4-3-6-5-4_1-foss-2021b-lmax-5-psi4, libecpint/1.0.7-foss-2021b-psi4, gau2grid/2.0.7-foss-2021b-lmax-5-psi4, ambit/733c529-foss-2021b-psi4, gdma/2.2.6-foss-2021b, simint/0.7-foss-2021b-lmax-5-vec-avx-psi4 (no easyconfig file or existing module found)'

======================================================================
ERROR: test_dep_graph (test.easyconfigs.easyconfigs.EasyConfigTest)
Unit test that builds a full dependency graph.
----------------------------------------------------------------------
Traceback (most recent call last):
  File "test/easyconfigs/easyconfigs.py", line 313, in test_dep_graph
    dep_graph(fn, self.ordered_specs)
  File "test/easyconfigs/easyconfigs.py", line 278, in ordered_specs
    EasyConfigTest.resolve_all_dependencies()
  File "test/easyconfigs/easyconfigs.py", line 216, in resolve_all_dependencies
    cls._parsed_easyconfigs, modules_tool(), retain_all_deps=True)
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 461, in resolve_dependencies
    raise_error_missing_deps(totally_missing, extra_msg="no easyconfig file or existing module found")
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 324, in raise_error_missing_deps
    raise EasyBuildError(error_msg)
EasyBuildError: 'Missing dependencies: pytest/7.1.3-foss-2021b, pydantic/1.10.2-foss-2021b, Pint/0.19.2-foss-2021b, py-cpuinfo/8.0.0-foss-2021b, qcengine/0.24.1-foss-2021b, libefp/1.5.0-foss-2021b-psi4, pylibefp/0.6.1-foss-2021b-qcengine-0.24.1, dkh/1.2-foss-2021b-psi4, Libint2/5-4-3-6-5-4_1-foss-2021b-lmax-5-psi4, libecpint/1.0.7-foss-2021b-psi4, gau2grid/2.0.7-foss-2021b-lmax-5-psi4, ambit/733c529-foss-2021b-psi4, gdma/2.2.6-foss-2021b, simint/0.7-foss-2021b-lmax-5-vec-avx-psi4 (no easyconfig file or existing module found)'

======================================================================
ERROR: test_dep_versions_per_toolchain_generation (test.easyconfigs.easyconfigs.EasyConfigTest)
----------------------------------------------------------------------
Traceback (most recent call last):
  File "test/easyconfigs/easyconfigs.py", line 845, in test_dep_versions_per_toolchain_generation
    for ec in self.ordered_specs:
  File "test/easyconfigs/easyconfigs.py", line 278, in ordered_specs
    EasyConfigTest.resolve_all_dependencies()
  File "test/easyconfigs/easyconfigs.py", line 216, in resolve_all_dependencies
    cls._parsed_easyconfigs, modules_tool(), retain_all_deps=True)
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 461, in resolve_dependencies
    raise_error_missing_deps(totally_missing, extra_msg="no easyconfig file or existing module found")
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 324, in raise_error_missing_deps
    raise EasyBuildError(error_msg)
EasyBuildError: 'Missing dependencies: pytest/7.1.3-foss-2021b, pydantic/1.10.2-foss-2021b, Pint/0.19.2-foss-2021b, py-cpuinfo/8.0.0-foss-2021b, qcengine/0.24.1-foss-2021b, libefp/1.5.0-foss-2021b-psi4, pylibefp/0.6.1-foss-2021b-qcengine-0.24.1, dkh/1.2-foss-2021b-psi4, Libint2/5-4-3-6-5-4_1-foss-2021b-lmax-5-psi4, libecpint/1.0.7-foss-2021b-psi4, gau2grid/2.0.7-foss-2021b-lmax-5-psi4, ambit/733c529-foss-2021b-psi4, gdma/2.2.6-foss-2021b, simint/0.7-foss-2021b-lmax-5-vec-avx-psi4 (no easyconfig file or existing module found)'

----------------------------------------------------------------------
Ran 15973 tests in 833.310s

FAILED (errors=3)
ERROR: Not all tests were successful

bleep, bloop, I'm just a bot (boegelbot v20200716.01)
Please talk to my owner @boegel if you notice you me acting stupid),
or submit a pull request to https://github.com/boegel/boegelbot fix the problem.

sassy-crick · 2025-01-17T14:01:51Z

Closed as it is based on the 2021b toolchain

adding easyconfigs: PSI4-1.5-foss-2021b.eb and patches: PSI4-1.5_fix_…

6417783

…cmake_release.patch

sassy-crick changed the title ~~{chem}[foss/2021b] PSI4 v1.5 w/ Python 3.9.6~~ {chem}[foss/2021b] PSI4 v1.5 w/ Python 3.9.6 (WIP) Feb 4, 2022

PCMSolver removed for now, downloads converted into EC files, see als…

39de998

…o 16887

sassy-crick changed the title ~~{chem}[foss/2021b] PSI4 v1.5 w/ Python 3.9.6 (WIP)~~ {chem}[foss/2021b] PSI4 v1.5 w/ Python 3.9.6 Dec 14, 2022

Merge branch 'develop' of https://github.com/easybuilders/easybuild-e…

dbe58cb

…asyconfigs into 20220204102755_new_pr_PSI415

Dependency pylibefp expanded with suffix

82efdca

boegel added the update label Dec 21, 2022

boegel added this to the 4.x milestone Dec 21, 2022

sassy-crick closed this Jan 17, 2025

sassy-crick deleted the 20220204102755_new_pr_PSI415 branch January 17, 2025 14:01

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{chem}[foss/2021b] PSI4 v1.5 w/ Python 3.9.6 #14931

{chem}[foss/2021b] PSI4 v1.5 w/ Python 3.9.6 #14931
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