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pythonPackages.pyscf: init at 1.7.1#78872

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pythonPackages.pyscf: init at 1.7.1#78872
drewrisinger wants to merge 13 commits intoNixOS:masterfrom
drewrisinger:dr-pr-python-pyscf

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@drewrisinger drewrisinger commented Jan 30, 2020 •
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Motivation for this change

Add dependency for upcoming qiskit-terra package #78772 @jonringer
Depends on #78871

Things done
  • Tested using sandboxing (nix.useSandbox on NixOS, or option sandbox in nix.conf on non-NixOS linux)
  • Built on platform(s)
    • NixOS
    • macOS
    • other Linux distributions
  • Tested via one or more NixOS test(s) if existing and applicable for the change (look inside nixos/tests)
  • Tested compilation of all pkgs that depend on this change using nix-shell -p nixpkgs-review --run "nixpkgs-review wip"
  • Tested execution of all binary files (usually in ./result/bin/)
  • Determined the impact on package closure size (by running nix path-info -S before and after)
  • Ensured that relevant documentation is up to date
  • Fits CONTRIBUTING.md.

@ofborg ofborg bot added the 6.topic: python Python is a high-level, general-purpose programming language. label Jan 30, 2020
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drewrisinger commented Jan 30, 2020

@GrahamcOfBorg build python3Packages.pyscf

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drewrisinger commented Jan 30, 2020

build fails, depending on PR #78871 (libcint)

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Looks pretty good to me, but there is one serious issue (wrong name for the library function) and one minor nitpick.

@drewrisinger
pythonPackages.pyscf: init at 1.7.0
1703025 
Python-based Simulations of Chemistry Framework.

Requirement for qiskit-aqua.
@ofborg ofborg bot added 8.has: package (new) This PR adds a new package 11.by: package-maintainer This PR was created by a maintainer of all the package it changes. 10.rebuild-darwin: 1-10 This PR causes between 1 and 10 packages to rebuild on Darwin. 10.rebuild-linux: 1-10 This PR causes between 1 and 10 packages to rebuild on Linux. labels Feb 11, 2020
@drewrisinger
pyscf: tests running
29126f8
@drewrisinger
pyscf: cleanup unused code
a706275
@drewrisinger
pyscf: break check into multiple hooks
3bc5a81
@drewrisinger
xcfun: init TODO
b781a5c
@drewrisinger
xcfun: init at 1.0.0
7863033 
Exchange-correlation functionals with arbitrary order derivatives.

Library dependency of pythonPackages.pyscf.
@drewrisinger
xcfun: build library as .so vs .a
144cbbd
@drewrisinger
python.xcfun: remove
a3a400c
@drewrisinger
WIP: fix xcfun/pyscf
9d71cdb
@drewrisinger
pythonPackages.pyscf: 1.6.6 -> 1.7.1
3d26d60
@drewrisinger
libcint: add pythonPackages.pyscf build flags
7952bb5 
As far as I know, libcint is only used for PySCF, so this just corrects
the build flags that it should have to build properly for that.
@drewrisinger drewrisinger mentioned this pull request Mar 25, 2020
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jonringer
jonringer reviewed Mar 27, 2020
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@drewrisinger drewrisinger changed the title pythonPackages.pyscf: init at 1.7.0 pythonPackages.pyscf: init at 1.7.1 Mar 31, 2020
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drewrisinger commented Mar 31, 2020

I'm not sure if this should be included in the main Nix repo. Right now the only reason for this package's existence is a plugin to pythonPackages.qiskit-aqua, but I've fixed that package so this isn't a strict requirement. Maybe Nix User Repository would be a better fit? I don't have strong feelings.

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drewrisinger commented Mar 31, 2020 •
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@GrahamcOfBorg eval
Note: still one or two failing tests. working to resolve.

jonringer
jonringer reviewed Mar 31, 2020
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pkgs/development/python-modules/pyscf/default.nix
ln -s ${lib.getLib xcfun}/lib/libxc.so ./pyscf/lib/deps/lib/libxcfun.so
substituteInPlace pyscf/rt/__init__.py --replace "from tdscf import *" "from pyscf.tdscf import *"
'';

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Suggested change

pkgs/development/python-modules/pyscf/default.nix
Comment on lines +67 to +71
preBuild = ''
pushd pyscf/lib/build
make
popd
'';
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this should work as well

Suggested change
preBuild = ''
pushd pyscf/lib/build
make
popd
'';
makeFlags = [ "-C pyscf/lib/build" ];

pkgs/development/python-modules/pyscf/default.nix
Comment on lines +92 to +93
# HACK: Move compiled libraries to test dir so pyscf import mechanism can find them
cp ./dist/tmpbuild/pyscf/pyscf/lib/*.so ./pyscf/lib/
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this might not be needed anymore, the pythonImportsCheck hook was patched so it would not change PWD to $out

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drewrisinger commented Mar 31, 2020

@jonringer thoughts on above question? #78872 (comment)

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jonringer commented Mar 31, 2020 •
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I'm not sure if this should be included in the main Nix repo. Right now the only reason for this package's existence is a plugin to pythonPackages.qiskit-aqua, but I've fixed that package so this isn't a strict requirement. Maybe Nix User Repository would be a better fit? I don't have strong feelings.

I think moving to the NUR is great for now. There is a lot going on with these package additions, and I'm not sure if either of us want to get it to that level of a "polished" shine.

If you do want to re-open this for nixpkgs I'll be happy to review it :)

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drewrisinger commented Mar 31, 2020

Agreed, thanks. It's always felt like an ugly, difficult package to me, so I don't really mind removing it. Related: Would it be worth removing libcint (#78771), as this is the only thing that required it?

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jonringer commented Mar 31, 2020

Agreed, thanks. It's always felt like an ugly, difficult package to me, so I don't really mind removing it. Related: Would it be worth removing libcint (#78771), as this is the only thing that required it?

If burden of maintainership is low (I'm not super familiar with the oCaml nix ecosystem), then I would say leave it.

Python packages are a pretty large maintainer burden due to how fluid most breaking changes are.

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drewrisinger commented Mar 31, 2020

Ack @jonringer. Wrong PR, I meant libcint (C library) #78871, whoops.

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jonringer commented Mar 31, 2020 •
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Statement still applies, doesn't look like an extreme burden. I would just leave

Edit: I need to learn how to spell

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drewrisinger commented Mar 31, 2020

Future reference: moved to https://github.com/drewrisinger/nur-packages.
drewrisinger/nur-packages@4989535

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6.topic: python Python is a high-level, general-purpose programming language. 8.has: package (new) This PR adds a new package 10.rebuild-darwin: 1-10 This PR causes between 1 and 10 packages to rebuild on Darwin. 10.rebuild-linux: 1-10 This PR causes between 1 and 10 packages to rebuild on Linux. 11.by: package-maintainer This PR was created by a maintainer of all the package it changes.

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