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openmolcas: init at 20180529 #44325

Merged
merged 2 commits into from Aug 2, 2018
Merged

openmolcas: init at 20180529 #44325

merged 2 commits into from Aug 2, 2018

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markuskowa
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Motivation for this change

Openmolcas is an advanced electronic structure program packages.

Things done
  • globalarrays package (required by openmolcas)
  • openmolcas package
  • Tested using sandboxing (nix.useSandbox on NixOS, or option sandbox in nix.conf on non-NixOS)
  • 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 nox --run "nox-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)
  • Fits CONTRIBUTING.md.

xeji
xeji reviewed Aug 2, 2018
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pkgs/development/libraries/globalarrays/default.nix Outdated
"--with-blas8=${openblas}/lib -lopenblas" )
'';

enableParallelBuild = true;
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enableParallelBuilding

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Thanks for catching that.

pkgs/development/libraries/globalarrays/default.nix Outdated
version = "5.7";

in stdenv.mkDerivation {
name = "ga-${version}";
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should rather be called globalarrays to avoid confusion

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fixed

@xeji
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xeji commented Aug 2, 2018

@GrahamcOfBorg build openmolcas

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No attempt on aarch64-linux (full log)

The following builds were skipped because they don't evaluate on aarch64-linux: openmolcas

Partial log (click to expand)


a) For `nixos-rebuild` you can set
  { nixpkgs.config.allowUnsupportedSystem = true; }
in configuration.nix to override this.

b) For `nix-env`, `nix-build`, `nix-shell` or any other Nix command you can add
  { allowUnsupportedSystem = true; }
to ~/.config/nixpkgs/config.nix.

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No attempt on x86_64-darwin (full log)

The following builds were skipped because they don't evaluate on x86_64-darwin: openmolcas

Partial log (click to expand)


a) For `nixos-rebuild` you can set
  { nixpkgs.config.allowUnsupportedSystem = true; }
in configuration.nix to override this.

b) For `nix-env`, `nix-build`, `nix-shell` or any other Nix command you can add
  { allowUnsupportedSystem = true; }
to ~/.config/nixpkgs/config.nix.

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Success on x86_64-linux (full log)

Attempted: openmolcas

Partial log (click to expand)

strip is /nix/store/1hi76hr87bd1y1q1qjk0lv8nmcjip1c8-binutils-2.30/bin/strip
stripping (with command strip and flags -S) in /nix/store/l9h7a9sdbdz4d0lynsik2k9cxn820psv-openmolcas-20180529/lib  /nix/store/l9h7a9sdbdz4d0lynsik2k9cxn820psv-openmolcas-20180529/bin  /nix/store/l9h7a9sdbdz4d0lynsik2k9cxn820psv-openmolcas-20180529/sbin
patching script interpreter paths in /nix/store/l9h7a9sdbdz4d0lynsik2k9cxn820psv-openmolcas-20180529
/nix/store/l9h7a9sdbdz4d0lynsik2k9cxn820psv-openmolcas-20180529/sbin/help_basis: interpreter directive changed from "/usr/bin/env python3" to "/nix/store/p6m6075ydqyai95lm9z3wq5q97z0ji4j-python3-3.6.6-env/bin/python3"
/nix/store/l9h7a9sdbdz4d0lynsik2k9cxn820psv-openmolcas-20180529/sbin/help_doc: interpreter directive changed from "/usr/bin/env python3" to "/nix/store/p6m6075ydqyai95lm9z3wq5q97z0ji4j-python3-3.6.6-env/bin/python3"
checking for references to /build in /nix/store/l9h7a9sdbdz4d0lynsik2k9cxn820psv-openmolcas-20180529...
moving /nix/store/l9h7a9sdbdz4d0lynsik2k9cxn820psv-openmolcas-20180529/sbin/* to /nix/store/l9h7a9sdbdz4d0lynsik2k9cxn820psv-openmolcas-20180529/bin
patching script interpreter paths in /nix/store/l9h7a9sdbdz4d0lynsik2k9cxn820psv-openmolcas-20180529/bin
/nix/store/l9h7a9sdbdz4d0lynsik2k9cxn820psv-openmolcas-20180529/bin/pymolcas: interpreter directive changed from "/usr/bin/env python" to "/nix/store/p6m6075ydqyai95lm9z3wq5q97z0ji4j-python3-3.6.6-env/bin/python"
/nix/store/l9h7a9sdbdz4d0lynsik2k9cxn820psv-openmolcas-20180529

@xeji xeji merged commit 9e52696 into NixOS:master Aug 2, 2018
@markuskowa markuskowa deleted the molcas branch August 2, 2018 08:37
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@markuskowa @xeji @GrahamcOfBorg