Chemistry Project – Gentoo Packages

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Latest Commits

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
- sci-chemistry/modeller: 10.5 needs swig <4.3.0
  e81b2ed
  Jay Faulkner committed on 2025-03-14 21:52:46 UTC
  sci-chemistry/modeller/modeller-10.5.ebuild
- */*: 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
Commits on 2025-02-24
- sci-chemistry/gromacs: Stabilize 2024.5 amd64, #950227
  4ee1313
  Sam James committed on 2025-02-24 20:46:43 UTC
  sci-chemistry/gromacs/gromacs-2024.5.ebuild
- sci-chemistry/gromacs: Stabilize 2024.5 arm64, #950227
  438cf3a
  Sam James committed on 2025-02-24 19:39:06 UTC
  sci-chemistry/gromacs/gromacs-2024.5.ebuild
- sci-chemistry/gromacs: sphinx and Co now needed for building man pages
  cbfb936
  Alexey Shvetsov committed on 2025-02-24 10:44:05 UTC
  sci-chemistry/gromacs/gromacs-2025.0.ebuildsci-chemistry/gromacs/gromacs-2025.9999.ebuildsci-chemistry/gromacs/gromacs-9999.ebuild
- sci-chemistry/gromacs: resurect accidently dropped patch
  150fc73
  Alexey Shvetsov committed on 2025-02-24 10:20:08 UTC
  sci-chemistry/gromacs/files/gromacs-gcc-15.patch
- sci-chemistry/gromacs: drop 2024.4
  d7e3aa4
  Alexey Shvetsov committed on 2025-02-24 10:12:54 UTC
  sci-chemistry/gromacs/Manifestsci-chemistry/gromacs/gromacs-2024.4.ebuild
- sci-chemistry/gromacs: drop 2023.9999
  0c3e868
  Alexey Shvetsov committed on 2025-02-24 10:12:39 UTC
  sci-chemistry/gromacs/gromacs-2023.9999.ebuild
- sci-chemistry/gromacs: add 2025.0, drop 2025_rc
  cb179db
  Alexey Shvetsov committed on 2025-02-24 10:07:50 UTC
  sci-chemistry/gromacs/gromacs-2025.0.ebuildsci-chemistry/gromacs/Manifestsci-chemistry/gromacs/gromacs-2025_rc.ebuild
Commits on 2025-02-19
- sci-chemistry/gromacs: Remove py3.10 (per sphinx-8.2)
  e8d1c06
  Michał Górny committed on 2025-02-19 20:07:34 UTC
  sci-chemistry/gromacs/gromacs-2023.5.ebuildsci-chemistry/gromacs/gromacs-2023.9999.ebuildsci-chemistry/gromacs/gromacs-2024.3.ebuildsci-chemistry/gromacs/gromacs-2024.4.ebuildsci-chemistry/gromacs/gromacs-2024.5.ebuildsci-chemistry/gromacs/gromacs-2024.9999.ebuildsci-chemistry/gromacs/gromacs-2025.9999.ebuildsci-chemistry/gromacs/gromacs-2025_rc.ebuildsci-chemistry/gromacs/gromacs-9999.ebuild
- sci-chemistry/molmol: Consolidate patches, remove seds, pin C to gnu17
  48960a5
  NHOrus authored and Sam James committed on 2025-02-19 18:04:09 UTC
  sci-chemistry/molmol/files/molmol-2k_p2-transform-makefiles.patchsci-chemistry/molmol/molmol-2k_p2-r10.ebuild
Commits on 2025-02-10
- sci-chemistry/gperiodic: update EAPI 7 -> 8, incompatible pointer types
  2f719e9
  NHOrus authored and Sam James committed on 2025-02-10 09:26:45 UTC
  sci-chemistry/gperiodic/files/gperiodic-3.0.3-incompatible-pointers.patchsci-chemistry/gperiodic/gperiodic-3.0.3-r1.ebuild
Commits on 2025-02-03
- sci-chemistry/gromacs: add 2024.5
  2d578bd
  Alexey Shvetsov committed on 2025-02-03 06:36:25 UTC
  sci-chemistry/gromacs/gromacs-2024.5.ebuildsci-chemistry/gromacs/Manifest
- sci-chemistry/gromacs: add 2025_rc, drop 2025.0_beta
  106c4d0
  Alexey Shvetsov committed on 2025-02-03 06:36:16 UTC
  sci-chemistry/gromacs/gromacs-2025_rc.ebuildsci-chemistry/gromacs/Manifestsci-chemistry/gromacs/files/gromacs-2025.0-beta-fix-man-build.patchsci-chemistry/gromacs/files/gromacs-gcc-15.patchsci-chemistry/gromacs/gromacs-2025.0_beta.ebuild
Commits on 2024-12-26
- sci-chemistry/vmd: add binding := to fltk, soname changed
  fc51074
  Ionen Wolkens committed on 2024-12-26 17:48:34 UTC
  sci-chemistry/vmd/vmd-1.9.4_alpha57-r2.ebuildsci-chemistry/vmd/vmd-1.9.4_alpha57-r3.ebuildsci-chemistry/vmd/vmd-1.9.4_alpha57-r1.ebuildsci-chemistry/vmd/vmd-1.9.4_alpha57.ebuild