Chemistry Project – Gentoo Packages

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Latest Commits

Commits on 2025-07-16
- sci-chemistry/gromacs: fixing gromacs opencl build for intel internal graphics
  4f42076
  Thomas Haschka authored and Sam James committed on 2025-07-16 14:18:02 UTC
  sci-chemistry/gromacs/gromacs-2025.2.ebuildsci-chemistry/gromacs/metadata.xml
Commits on 2025-06-28
- sci-chemistry/pymol: add 3.1.0
  c97fc2c
  Pacho Ramos committed on 2025-06-28 11:27:03 UTC
  sci-chemistry/pymol/pymol-3.1.0.ebuildsci-chemistry/pymol/Manifest
- sci-chemistry/molmol: stabilize 2k_p2-r10 for amd64
  c0ddb7e
  Pacho Ramos committed on 2025-06-28 10:55:00 UTC
  sci-chemistry/molmol/molmol-2k_p2-r10.ebuild
Commits on 2025-06-26
- sci-chemistry/avogadro2: add dev-libs/pegtl for vtk
  bb7378b
  Nicolas PARLANT authored and Sam James committed on 2025-06-26 19:54:32 UTC
  sci-chemistry/avogadro2/avogadro2-1.100.0-r1.ebuildsci-chemistry/avogadro2/avogadro2-1.100.0.ebuild
- sci-libs/avogadrolibs: adapt lto/dot-a, cmake4, add DEP
  2eae5bb
  Nicolas PARLANT authored and Sam James committed on 2025-06-26 19:54:32 UTC
  sci-libs/avogadrolibs/avogadrolibs-1.100.0-r1.ebuildsci-libs/avogadrolibs/files/avogadrolibs-1.100-cmake4.patchsci-libs/avogadrolibs/files/avogadrolibs-1.100-fix_odr.patchsci-libs/avogadrolibs/avogadrolibs-1.100.0.ebuild
- sci-chemistry/openbabel: enable py3.14, drop py3.10
  f71ade9
  Nicolas PARLANT authored and Sam James committed on 2025-06-26 19:54:31 UTC
  sci-chemistry/openbabel/openbabel-3.1.1_p20241221-r2.ebuildsci-chemistry/openbabel/openbabel-9999.ebuild
- sci-chemistry/openbabel: bump cmake_min to avoid QA-notice
  f85e12f
  Nicolas PARLANT authored and Sam James committed on 2025-06-26 19:54:30 UTC
  sci-chemistry/openbabel/files/openbabel-3.1.1_p2024-cmake4.patch
Commits on 2025-06-20
- sci-libs/spglib: drop 1.14.1, EAPI=7--
  3389452
  Arthur Zamarin committed on 2025-06-20 17:03:15 UTC
  sci-libs/spglib/Manifestsci-libs/spglib/spglib-1.14.1.ebuild
Commits on 2025-06-13
- sci-chemistry/vmd: drop 1.9.4_alpha57-r3
  7c71d3e
  Alexey Shvetsov committed on 2025-06-13 08:28:36 UTC
  sci-chemistry/vmd/vmd-1.9.4_alpha57-r3.ebuild
- sci-chemistry/vmd: Make it compile with gcc-15
  3a75e85
  Alexey Shvetsov committed on 2025-06-13 08:28:27 UTC
  sci-chemistry/vmd/vmd-1.9.4_alpha57-r4.ebuild
Commits on 2025-06-09
- sci-chemistry/openbabel: add dev-libs/libxml2 subslot op for incoming ABI break
  114480b
  Alfred Wingate authored and Sam James committed on 2025-06-09 03:11:18 UTC
  sci-chemistry/openbabel/openbabel-3.1.1_p20210225-r3.ebuildsci-chemistry/openbabel/openbabel-3.1.1_p20241221-r2.ebuildsci-chemistry/openbabel/openbabel-9999.ebuildsci-chemistry/openbabel/openbabel-3.1.1_p20210225-r2.ebuildsci-chemistry/openbabel/openbabel-3.1.1_p20241221-r1.ebuild
Commits on 2025-05-19
- sci-chemistry/gromacs: add 2025.2
  604da00
  Alexey Shvetsov committed on 2025-05-19 18:49:44 UTC
  sci-chemistry/gromacs/gromacs-2025.2.ebuildsci-chemistry/gromacs/Manifest
Commits on 2025-05-17
- sci-chemistry/wxmacmolplt: slot op on x11-libs/wxGTK
  3116317
  David Seifert committed on 2025-05-17 14:57:31 UTC
  sci-chemistry/wxmacmolplt/wxmacmolplt-7.7.2-r1.ebuildsci-chemistry/wxmacmolplt/wxmacmolplt-7.7.2.ebuild
- sci-chemistry/openbabel: slot op on x11-libs/wxGTK
  25f079f
  David Seifert committed on 2025-05-17 14:57:30 UTC
  sci-chemistry/openbabel/openbabel-3.1.1_p20210225-r2.ebuildsci-chemistry/openbabel/openbabel-3.1.1_p20241221-r1.ebuildsci-chemistry/openbabel/openbabel-9999.ebuildsci-chemistry/openbabel/openbabel-3.1.1_p20210225-r1.ebuildsci-chemistry/openbabel/openbabel-3.1.1_p20241221.ebuild
Commits on 2025-05-09
- sci-chemistry/vmd: Support python 3.13
  c3c7d1e
  Pacho Ramos committed on 2025-05-09 09:12:57 UTC
  sci-chemistry/vmd/files/vmd-1.9.4_alpha57-py3.13.patchsci-chemistry/vmd/vmd-1.9.4_alpha57-r4.ebuild
Commits on 2025-05-02
- sci-libs/spglib: Revbump due to eclass 3.10 cond dep bug
  5227397
  Michał Górny committed on 2025-05-02 09:29:27 UTC
  sci-libs/spglib/spglib-2.6.0-r1.ebuildsci-libs/spglib/spglib-2.6.0.ebuild
Commits on 2025-04-29
- sci-chemistry/propka: change variable order
  c5567a9
  Alfred Wingate authored and Sam James committed on 2025-04-29 19:38:01 UTC
  sci-chemistry/propka/propka-3.5.1.ebuild
- sci-chemistry/propka: drop 3.4.0
  888e9a6
  Alfred Wingate authored and Sam James committed on 2025-04-29 19:38:01 UTC
  sci-chemistry/propka/Manifestsci-chemistry/propka/propka-3.4.0.ebuild
- sci-chemistry/propka: enable py3.13
  66a41b0
  Alfred Wingate authored and Sam James committed on 2025-04-29 19:38:00 UTC
  sci-chemistry/propka/propka-3.5.1.ebuild
- sci-chemistry/molsketch: fix build with openbabel-3.1.1_p20241221
  c346a2a
  Nicolas PARLANT authored and Sam James committed on 2025-04-29 19:11:34 UTC
  sci-chemistry/molsketch/files/molsketch-0.8.1-obabel_namespace.patchsci-chemistry/molsketch/molsketch-0.8.1.ebuild
- sci-chemistry/vmd: disable py3.13
  2a06102
  Pacho Ramos committed on 2025-04-29 18:42:54 UTC
  sci-chemistry/vmd/vmd-1.9.4_alpha57-r3.ebuild
Commits on 2025-04-27
- sci-chemistry/openbabel: Stabilize 3.1.1_p20241221 amd64, #953710
  2787092
  Sam James committed on 2025-04-27 09:40:30 UTC
  sci-chemistry/openbabel/openbabel-3.1.1_p20241221.ebuild
Commits on 2025-04-26
- sci-chemistry/openbabel: cmake4 compat
  17a01e0
  Nicolas PARLANT authored and Sam James committed on 2025-04-26 01:15:05 UTC
  sci-chemistry/openbabel/files/openbabel-3.1.1_p2024-cmake4.patchsci-chemistry/openbabel/openbabel-3.1.1_p20241221.ebuild
Commits on 2025-04-24
- sci-chemistry/moldy: build w/ -std=gnu17
  dc8e58a
  Sam James committed on 2025-04-24 19:07:27 UTC
  sci-chemistry/moldy/moldy-2.16e-r2.ebuild
Commits on 2025-04-12
- sci-chemistry/autodock: drop 4.2.6, EAPI=7--
  a6298fa
  Arthur Zamarin committed on 2025-04-12 16:03:32 UTC
  sci-chemistry/autodock/autodock-4.2.6.ebuild
- sci-chemistry/chemtool: drop 1.6.14
  75387cc
  Alexey Sokolov authored and Sam James committed on 2025-04-12 14:51:23 UTC
  sci-chemistry/chemtool/chemtool-1.6.14.ebuild
Commits on 2025-04-08
- sci-chemistry/vmd: drop 1.9.4_alpha57-r2
  c72ffc7
  Pacho Ramos committed on 2025-04-08 16:21:36 UTC
  sci-chemistry/vmd/vmd-1.9.4_alpha57-r2.ebuild
- sci-chemistry/vmd: enable py3.13
  c734eaf
  Pacho Ramos committed on 2025-04-08 16:21:36 UTC
  sci-chemistry/vmd/files/vmd-1.9.4_alpha57-fltk-null.patchsci-chemistry/vmd/vmd-1.9.4_alpha57-r3.ebuild
Commits on 2025-04-03
- sci-chemistry/ParmEd: add 4.3.0, drop 3.4.3
  399d0df
  Alexey Shvetsov committed on 2025-04-03 16:19:46 UTC
  sci-chemistry/ParmEd/ParmEd-4.3.0.ebuildsci-chemistry/ParmEd/files/ParmEd-4.3.0-tests.patchsci-chemistry/ParmEd/Manifestsci-chemistry/ParmEd/ParmEd-3.4.3.ebuild
- sci-chemistry/GromacsWrapper: add 0.9.1, drop 0.8.5
  b64e85f
  Alexey Shvetsov committed on 2025-04-03 10:09:05 UTC
  sci-chemistry/GromacsWrapper/GromacsWrapper-0.9.1.ebuildsci-chemistry/GromacsWrapper/Manifestsci-chemistry/GromacsWrapper/GromacsWrapper-0.8.5.ebuild
- sci-libs/numkit: add 1.3.1, drop 1.2.3
  7ad1251
  Alexey Shvetsov committed on 2025-04-03 10:09:04 UTC
  sci-libs/numkit/numkit-1.3.1.ebuildsci-libs/numkit/Manifestsci-libs/numkit/numkit-1.2.3.ebuild
Commits on 2025-04-02
- sci-chemistry/pymol: enable py3.13 and disable py3.10
  84a6e5f
  Alexey Shvetsov committed on 2025-04-02 10:23:33 UTC
  sci-chemistry/pymol/pymol-3.0.0-r1.ebuild
- sci-chemistry/gromacs: enable py3.13
  4b60e11
  Alexey Shvetsov committed on 2025-04-02 09:10:55 UTC
  sci-chemistry/gromacs/gromacs-2023.5.ebuildsci-chemistry/gromacs/gromacs-2024.5.ebuildsci-chemistry/gromacs/gromacs-2024.9999.ebuildsci-chemistry/gromacs/gromacs-2025.0.ebuildsci-chemistry/gromacs/gromacs-2025.1.ebuildsci-chemistry/gromacs/gromacs-2025.9999.ebuildsci-chemistry/gromacs/gromacs-9999.ebuild
Commits on 2025-03-24
- sci-libs/avogadrolibs: drop 1.97.0-r1
  7a47ff8
  Andreas Sturmlechner committed on 2025-03-24 18:03:36 UTC
  sci-libs/avogadrolibs/Manifestsci-libs/avogadrolibs/avogadrolibs-1.97.0-r1.ebuildsci-libs/avogadrolibs/files/avogadrolibs-1.95.1-tests.patch
- sci-chemistry/avogadro2: drop 1.97.0-r1
  de218af
  Andreas Sturmlechner committed on 2025-03-24 18:03:36 UTC
  sci-chemistry/avogadro2/Manifestsci-chemistry/avogadro2/metadata.xmlsci-chemistry/avogadro2/avogadro2-1.97.0-r1.ebuildsci-chemistry/avogadro2/files/avogadro2-1.95.1-qttest.patch
- sci-libs/avogadrolibs: amend qt5(-)
  8ba5333
  Nicolas PARLANT authored and Sam James committed on 2025-03-24 09:30:12 UTC
  sci-libs/avogadrolibs/avogadrolibs-1.97.0-r1.ebuildsci-libs/avogadrolibs/avogadrolibs-1.97.0.ebuild
- sci-chemistry/avogadro2: amend qt5(-)
  55067cd
  Nicolas PARLANT authored and Sam James committed on 2025-03-24 09:30:11 UTC
  sci-chemistry/avogadro2/avogadro2-1.97.0-r1.ebuildsci-chemistry/avogadro2/avogadro2-1.97.0.ebuild
- sci-libs/avogadrolibs: add 1.100.0, qt6
  8b295bb
  Nicolas PARLANT authored and Sam James committed on 2025-03-24 09:30:11 UTC
  sci-libs/avogadrolibs/avogadrolibs-1.100.0.ebuildsci-libs/avogadrolibs/files/avogadrolibs-1.100-fix-openbabel3.patchsci-libs/avogadrolibs/files/avogadrolibs-1.100-tests.patchsci-libs/avogadrolibs/Manifestsci-libs/avogadrolibs/metadata.xml
- sci-chemistry/avogadro2: add 1.100.0, qt6
  873df96
  Nicolas PARLANT authored and Sam James committed on 2025-03-24 09:30:10 UTC
  sci-chemistry/avogadro2/avogadro2-1.100.0.ebuildsci-chemistry/avogadro2/Manifest
- sci-chemistry/openbabel: sync live
  714bdc8
  Nicolas PARLANT authored and Sam James committed on 2025-03-24 09:15:54 UTC
  sci-chemistry/openbabel/openbabel-9999.ebuild
- sci-chemistry/openbabel: add 3.1.1_p20241221
  203d578
  Nicolas PARLANT authored and Sam James committed on 2025-03-24 09:15:54 UTC
  sci-chemistry/openbabel/files/openbabel-3.1.1_p2024-fix_examples.patchsci-chemistry/openbabel/files/openbabel-3.1.1_p2024-fix_pybind.patchsci-chemistry/openbabel/files/openbabel-python-r2.cmakesci-chemistry/openbabel/openbabel-3.1.1_p20241221.ebuildsci-chemistry/openbabel/Manifest
- sci-libs/spglib: add 2.6.0
  2c97b5f
  Nicolas PARLANT authored and Sam James committed on 2025-03-24 05:33:37 UTC
  sci-libs/spglib/files/spglib-2.6.0-dist_sources.patchsci-libs/spglib/files/spglib-2.6.0-pyproject.patchsci-libs/spglib/spglib-2.6.0.ebuildsci-libs/spglib/Manifestsci-libs/spglib/metadata.xml
Commits on 2025-03-22
- sci-libs/numkit: Remove old
  c04e17d
  Michał Górny committed on 2025-03-22 20:06:35 UTC
  sci-libs/numkit/Manifestsci-libs/numkit/numkit-1.1.2-r1.ebuild
Commits on 2025-03-21
- sci-chemistry/gromacs: drop 2024.3
  9c844e5
  Alexey Shvetsov committed on 2025-03-21 10:04:33 UTC
  sci-chemistry/gromacs/Manifestsci-chemistry/gromacs/gromacs-2024.3.ebuild
- sci-chemistry/gromacs: add 2025.1
  3c687ba
  Alexey Shvetsov committed on 2025-03-21 10:03:20 UTC
  sci-chemistry/gromacs/gromacs-2025.1.ebuildsci-chemistry/gromacs/Manifest
Commits on 2025-03-17
- sci-chemistry/molsketch: drop 0.7.2-r1
  4265a01
  Andreas Sturmlechner committed on 2025-03-17 15:38:11 UTC
  sci-chemistry/molsketch/Manifestsci-chemistry/molsketch/molsketch-0.7.2-r1.ebuild
- sci-chemistry/molsketch: mv openbabel[inchi] runtime info to optfeature
  063f553
  Andreas Sturmlechner committed on 2025-03-17 15:36:49 UTC
  sci-chemistry/molsketch/metadata.xmlsci-chemistry/molsketch/molsketch-0.8.1.ebuild
- sci-chemistry/molsketch: add 0.8.1 qt6
  e871cdc
  Nicolas PARLANT authored and Andreas Sturmlechner committed on 2025-03-17 15:30:23 UTC
  sci-chemistry/molsketch/molsketch-0.8.1.ebuildsci-chemistry/molsketch/Manifestsci-chemistry/molsketch/metadata.xml
- sci-chemistry/molsketch: update metadata adding github remote-id
  ebfe32d
  Nicolas PARLANT authored and Andreas Sturmlechner committed on 2025-03-17 15:30:22 UTC
  sci-chemistry/molsketch/metadata.xml
Commits on 2025-03-14
- */*: mv sci-libs/caffe2 to sci-ml/
  6d588ef
  Alfredo Tupone committed on 2025-03-14 21:36:45 UTC
  sci-ml/caffe2/Manifestsci-ml/caffe2/caffe2-2.4.1-r4.ebuildsci-ml/caffe2/caffe2-2.5.1-r8.ebuildsci-ml/caffe2/caffe2-2.6.0.ebuildsci-ml/caffe2/files/caffe2-2.4.0-cpp-httplib.patchsci-ml/caffe2/files/caffe2-2.4.0-cstdint.patchsci-ml/caffe2/files/caffe2-2.4.0-libfmt-11.patchsci-ml/caffe2/files/caffe2-2.5.1-cudnn_include_fix.patchsci-ml/caffe2/files/caffe2-2.5.1-gentoo.patchsci-ml/caffe2/files/caffe2-2.5.1-glog-0.6.0.patchsci-ml/caffe2/files/caffe2-2.5.1-newfix-functorch-install.patchsci-ml/caffe2/files/caffe2-2.5.1-unbundle_fmt.patchsci-ml/caffe2/files/caffe2-2.5.1-unbundle_kineto.patchsci-ml/caffe2/files/caffe2-2.6.0-gentoo.patchsci-ml/caffe2/metadata.xmlprofiles/arch/arm64/package.use.maskprofiles/arch/riscv/package.use.maskprofiles/features/musl/package.use.maskprofiles/updates/1Q-2025sci-chemistry/gromacs/gromacs-2025.0.ebuildsci-chemistry/gromacs/gromacs-2025.9999.ebuildsci-chemistry/gromacs/gromacs-9999.ebuildsci-chemistry/gromacs/metadata.xmlsci-ml/datasets/datasets-2.21.0-r2.ebuildsci-ml/pytorch/pytorch-2.4.1.ebuildsci-ml/pytorch/pytorch-2.5.1-r1.ebuildsci-ml/pytorch/pytorch-2.6.0.ebuildsci-ml/torchvision/torchvision-0.20.0.ebuildsci-libs/caffe2/Manifestsci-libs/caffe2/caffe2-2.4.1-r4.ebuildsci-libs/caffe2/caffe2-2.5.1-r8.ebuildsci-libs/caffe2/caffe2-2.6.0.ebuildsci-libs/caffe2/files/caffe2-2.4.0-cpp-httplib.patchsci-libs/caffe2/files/caffe2-2.4.0-cstdint.patchsci-libs/caffe2/files/caffe2-2.4.0-libfmt-11.patchsci-libs/caffe2/files/caffe2-2.5.1-cudnn_include_fix.patchsci-libs/caffe2/files/caffe2-2.5.1-gentoo.patchsci-libs/caffe2/files/caffe2-2.5.1-glog-0.6.0.patchsci-libs/caffe2/files/caffe2-2.5.1-newfix-functorch-install.patchsci-libs/caffe2/files/caffe2-2.5.1-unbundle_fmt.patchsci-libs/caffe2/files/caffe2-2.5.1-unbundle_kineto.patchsci-libs/caffe2/files/caffe2-2.6.0-gentoo.patchsci-libs/caffe2/metadata.xml