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path: root/gnu/packages/chemistry.scm
AgeCommit message (Expand)Author
2023-02-16gnu: Remove unneeded module imports.Efraim Flashner
2023-01-12gnu: gromacs: Mark as tunable.Ludovic Courtès
2023-01-10gnu: gromacs: Remove input labels and use gexps.Ludovic Courtès
2023-01-10gnu: gromacs: Update to 2022.4.Ludovic Courtès
2022-10-27gnu: python-setuptools: Move to python-build.Lars-Dominik Braun
2022-10-15gnu: Add rdkit.David Elsing
2022-10-15gnu: Add ringdecomposerlib.David Elsing
2022-10-15gnu: Add avalon-toolkit.David Elsing
2022-10-15gnu: Add yaehmop.David Elsing
2022-10-15gnu: Add coordgenlibs.David Elsing
2022-10-15gnu: Add maeparser.David Elsing
2022-10-15gnu: Add freesasa.David Elsing
2022-10-15gnu: Add gemmi.David Elsing
2022-10-15gnu: Add sajson-for-gemmi.David Elsing
2022-09-15gnu: catch-framework2: Rename variable to catch2.Maxim Cournoyer
2022-05-31gnu: Remove python2-numpy.Maxim Cournoyer
2022-05-31gnu: Remove nmoldyn.Maxim Cournoyer
2022-05-31gnu: Remove domainfinder.Maxim Cournoyer
2021-12-13gnu: Simplify package inputs.Ludovic Courtès
2021-10-12Merge remote-tracking branch 'origin/master' into core-updates-frozen.Mathieu Othacehe
2021-09-20gnu: Add python-pymol.Ricardo Wurmus
2021-07-24gnu: Use 'search-input-file' when looking for executables.Ludovic Courtès
2021-06-14gnu: Rename qtbase to qtbase-5.Maxim Cournoyer
2021-02-01gnu: openbabel: Update to 3.1.1.Kei Kebreau
2021-02-01gnu: inchi: Update to 1.06.Kei Kebreau
2021-01-29gnu: Remove avogadro.Leo Famulari
2021-01-25gnu: Add avogadro2.Kei Kebreau
2021-01-25gnu: Add avogadrolibs.Kei Kebreau
2021-01-25gnu: Add libmsym.Kei Kebreau
2021-01-25gnu: Add molequeue.Kei Kebreau
2021-01-25gnu: Add mmtf-cpp.Kei Kebreau
2021-01-25gnu: Add spglib.Kei Kebreau
2020-07-12gnu: Remove ".git" from "https://github/…/….git".Ludovic Courtès
2020-05-04gnu: Add gromacs.Vincent Legoll
2020-05-04gnu: Add tng.Vincent Legoll
2020-04-26gnu: nmoldyn: Adjust for Guile 3.0.Marius Bakke
2020-03-05gnu: domainfinder: Update home page URI.Björn Höfling
2020-03-05gnu: nmoldyn: Upate home page URI.Björn Höfling
2019-11-21gnu: nmoldyn: New source code location.Konrad Hinsen
2019-02-08gnu: avogadro: Don't use unstable tarball.Tobias Geerinckx-Rice
2019-01-15gnu: Separate Python core packages from the rest.Ricardo Wurmus
2018-12-17gnu: avogadro: Don't hardcode python version.Efraim Flashner
2018-08-25gnu: Add avogadro.Kei Kebreau
2018-07-22gnu: chemistry.scm: Add missing import.Marius Bakke
2018-07-21gnu: openbabel: Fix crash when opening NWChem output files.Kei Kebreau
2018-07-17gnu: Add openbabel.Kei Kebreau
2018-07-13gnu: Add inchi.Kei Kebreau
2018-03-17gnu: Fix common unquote typos.Tobias Geerinckx-Rice
2018-01-05gnu: Add nmoldyn.Konrad Hinsen
2018-01-05gnu: Add domainfinder.Konrad Hinsen
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