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nwchem: init at 7.0.2 #214930

Merged
merged 2 commits into from
Feb 7, 2023
Merged

nwchem: init at 7.0.2 #214930

merged 2 commits into from
Feb 7, 2023

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Description of changes

Adds the NWChem quantum chemistry programme for large scale calculations on HPC systems. Part of the ongoing effort to upstream packages from NixOS-QChem, see Nix-QChem/NixOS-QChem#146

Things done
  • Built on platform(s)
    • x86_64-linux
    • aarch64-linux
    • x86_64-darwin
    • aarch64-darwin
  • For non-Linux: Is sandbox = true set in nix.conf? (See Nix manual)
  • Tested, as applicable:
  • Tested compilation of all packages that depend on this change using nix-shell -p nixpkgs-review --run "nixpkgs-review rev HEAD". Note: all changes have to be committed, also see nixpkgs-review usage
  • Tested basic functionality of all binary files (usually in ./result/bin/)
  • 23.05 Release Notes (or backporting 22.11 Release notes)
    • (Package updates) Added a release notes entry if the change is major or breaking
    • (Module updates) Added a release notes entry if the change is significant
    • (Module addition) Added a release notes entry if adding a new NixOS module
    • (Release notes changes) Ran nixos/doc/manual/md-to-db.sh to update generated release notes
  • Fits CONTRIBUTING.md.

@sheepforce sheepforce self-assigned this Feb 6, 2023
@ofborg ofborg bot added 8.has: package (new) This PR adds a new package 11.by: package-maintainer This PR was created by the maintainer of the package it changes 10.rebuild-darwin: 0 This PR does not cause any packages to rebuild 10.rebuild-linux: 1-10 10.rebuild-linux: 1 labels Feb 6, 2023
@ofborg ofborg bot requested a review from markuskowa February 6, 2023 16:18
@ofborg ofborg bot added 10.rebuild-darwin: 1-10 10.rebuild-darwin: 1 and removed 10.rebuild-darwin: 0 This PR does not cause any packages to rebuild 10.rebuild-linux: 1 labels Feb 6, 2023
@ofborg ofborg bot requested a review from markuskowa February 7, 2023 09:55
@markuskowa markuskowa merged commit 5cf1388 into NixOS:master Feb 7, 2023
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Reviewers

@wegank wegank wegank left review comments

@alyssais alyssais Awaiting requested review from alyssais

@markuskowa markuskowa Awaiting requested review from markuskowa

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@sheepforce sheepforce

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8.has: package (new) This PR adds a new package 10.rebuild-darwin: 1-10 10.rebuild-darwin: 1 10.rebuild-linux: 1-10 11.by: package-maintainer This PR was created by the maintainer of the package it changes
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3 participants
@sheepforce @wegank @markuskowa