/gnu/installer/

ckages/chemistry.scm?id=f95bf8436ae4bd5eb45077d8d8f04126184aefc2'>chemistry.scm
AgeCommit message (Expand)Author
2023-01-12gnu: gromacs: Mark as tunable....* gnu/packages/chemistry.scm (gromacs)[properties]: New field. Ludovic Courtès
2023-01-10gnu: gromacs: Remove input labels and use gexps....* gnu/packages/chemistry.scm (gromacs)[arguments]: Turn into gexps. [native-inputs]: Remove labels. Remove (package-source googletest). Ludovic Courtès
2023-01-10gnu: gromacs: Update to 2022.4....* gnu/packages/chemistry.scm (gromacs): Update to 2022.4. * gnu/packages/patches/gromacs-tinyxml2.patch: Adjust accordingly. Ludovic Courtès
2022-10-27gnu: python-setuptools: Move to python-build....* gnu/packages/python-xyz.scm (python-setuptools): Move… * gnu/packages/python-build.scm: …here. * gnu/packages/chemistry.scm, gnu/packages/messaging.scm, gnu/packages/sequoia.scm, tests/lint.scm: Adjust module imports accordingly. Co-authored-by: Marius Bakke <marius@gnu.org> Lars-Dominik Braun
2022-10-15gnu: Add rdkit....* gnu/packages/chemistry.scm (rdkit): New variable. Signed-off-by: Liliana Marie Prikler <liliana.prikler@gmail.com> David Elsing
2022-10-15gnu: Add ringdecomposerlib....* gnu/packages/chemistry.scm (ringdecomposerlib): New variable. Signed-off-by: Liliana Marie Prikler <liliana.prikler@gmail.com> David Elsing
2022-10-15gnu: Add avalon-toolkit....* gnu/packages/chemistry.scm (avalon-toolkit): New variable. Signed-off-by: Liliana Marie Prikler <liliana.prikler@gmail.com> David Elsing
2022-10-15gnu: Add yaehmop....* gnu/packages/chemistry.scm (yaehmop): New variable. Signed-off-by: Liliana Marie Prikler <liliana.prikler@gmail.com> David Elsing
2022-10-15gnu: Add coordgenlibs....* gnu/packages/chemistry.scm (coordgenlibs): New variable. Signed-off-by: Liliana Marie Prikler <liliana.prikler@gmail.com> David Elsing
2022-10-15gnu: Add maeparser....* gnu/packages/chemistry.scm (maeparser): New variable. Signed-off-by: Liliana Marie Prikler <liliana.prikler@gmail.com> David Elsing
2022-10-15gnu: Add freesasa....* gnu/packages/chemistry.scm (freesasa): New variable. Signed-off-by: Liliana Marie Prikler <liliana.prikler@gmail.com> David Elsing
2022-10-15gnu: Add gemmi....* gnu/packages/patches/gemmi-fix-pegtl-usage.patch: New file. * gnu/packages/patches/gemmi-fix-sajson-types.patch: New file. * gnu/local.mk (dist_patch_DATA): Register them here. * gnu/packages/chemistry.scm (gemmi): New variable. Signed-off-by: Liliana Marie Prikler <liliana.prikler@gmail.com> David Elsing
2022-10-15gnu: Add sajson-for-gemmi....* gnu/packages/cpp.scm (sajson-for-gemmi): New variable. Signed-off-by: Liliana Marie Prikler <liliana.prikler@gmail.com> David Elsing
2022-09-15gnu: catch-framework2: Rename variable to catch2....Automated with: git grep -l catch-framework2 | xargs sed 's/catch-framework2/catch2/g' -i Maxim Cournoyer
2022-05-31gnu: Remove python2-numpy....* gnu/packages/python-xyz.scm (python2-numpy): Delete variable. (python2-numpy-1.8): Likewise. (python-numpy)[properties]: Delete field. * gnu/packages/maths.scm (flann): Delete comment. * gnu/packages/chemistry.scm (with-numpy-1.8): Delete procedure. Maxim Cournoyer
2022-05-31gnu: Remove nmoldyn....* gnu/packages/chemistry.scm (nmoldyn): Delete variable. Maxim Cournoyer
2022-05-31gnu: Remove domainfinder....* gnu/packages/chemistry.scm (domainfinder): Delete variable. Maxim Cournoyer