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Changelog
Latest Commits
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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.ebuild
sci-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.ebuild
sci-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.ebuild
sci-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.ebuild
sci-libs/avogadrolibs/files/avogadrolibs-1.100-cmake4.patch
sci-libs/avogadrolibs/files/avogadrolibs-1.100-fix_odr.patch
sci-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.ebuild
sci-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/Manifest
sci-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.ebuild
sci-chemistry/openbabel/openbabel-3.1.1_p20241221-r2.ebuild
sci-chemistry/openbabel/openbabel-9999.ebuild
sci-chemistry/openbabel/openbabel-3.1.1_p20210225-r2.ebuild
sci-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.ebuild
sci-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.ebuild
sci-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.ebuild
sci-chemistry/openbabel/openbabel-3.1.1_p20241221-r1.ebuild
sci-chemistry/openbabel/openbabel-9999.ebuild
sci-chemistry/openbabel/openbabel-3.1.1_p20210225-r1.ebuild
sci-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.patch
sci-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.ebuild
sci-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/Manifest
sci-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.patch
sci-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.patch
sci-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.patch
sci-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.ebuild
sci-chemistry/ParmEd/files/ParmEd-4.3.0-tests.patch
sci-chemistry/ParmEd/Manifest
sci-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.ebuild
sci-chemistry/GromacsWrapper/Manifest
sci-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.ebuild
sci-libs/numkit/Manifest
sci-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.ebuild
sci-chemistry/gromacs/gromacs-2024.5.ebuild
sci-chemistry/gromacs/gromacs-2024.9999.ebuild
sci-chemistry/gromacs/gromacs-2025.0.ebuild
sci-chemistry/gromacs/gromacs-2025.1.ebuild
sci-chemistry/gromacs/gromacs-2025.9999.ebuild
sci-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/Manifest
sci-libs/avogadrolibs/avogadrolibs-1.97.0-r1.ebuild
sci-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/Manifest
sci-chemistry/avogadro2/metadata.xml
sci-chemistry/avogadro2/avogadro2-1.97.0-r1.ebuild
sci-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.ebuild
sci-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.ebuild
sci-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.ebuild
sci-libs/avogadrolibs/files/avogadrolibs-1.100-fix-openbabel3.patch
sci-libs/avogadrolibs/files/avogadrolibs-1.100-tests.patch
sci-libs/avogadrolibs/Manifest
sci-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.ebuild
sci-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.patch
sci-chemistry/openbabel/files/openbabel-3.1.1_p2024-fix_pybind.patch
sci-chemistry/openbabel/files/openbabel-python-r2.cmake
sci-chemistry/openbabel/openbabel-3.1.1_p20241221.ebuild
sci-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.patch
sci-libs/spglib/files/spglib-2.6.0-pyproject.patch
sci-libs/spglib/spglib-2.6.0.ebuild
sci-libs/spglib/Manifest
sci-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/Manifest
sci-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/Manifest
sci-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.ebuild
sci-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/Manifest
sci-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.xml
sci-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.ebuild
sci-chemistry/molsketch/Manifest
sci-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/Manifest
sci-ml/caffe2/caffe2-2.4.1-r4.ebuild
sci-ml/caffe2/caffe2-2.5.1-r8.ebuild
sci-ml/caffe2/caffe2-2.6.0.ebuild
sci-ml/caffe2/files/caffe2-2.4.0-cpp-httplib.patch
sci-ml/caffe2/files/caffe2-2.4.0-cstdint.patch
sci-ml/caffe2/files/caffe2-2.4.0-libfmt-11.patch
sci-ml/caffe2/files/caffe2-2.5.1-cudnn_include_fix.patch
sci-ml/caffe2/files/caffe2-2.5.1-gentoo.patch
sci-ml/caffe2/files/caffe2-2.5.1-glog-0.6.0.patch
sci-ml/caffe2/files/caffe2-2.5.1-newfix-functorch-install.patch
sci-ml/caffe2/files/caffe2-2.5.1-unbundle_fmt.patch
sci-ml/caffe2/files/caffe2-2.5.1-unbundle_kineto.patch
sci-ml/caffe2/files/caffe2-2.6.0-gentoo.patch
sci-ml/caffe2/metadata.xml
profiles/arch/arm64/package.use.mask
profiles/arch/riscv/package.use.mask
profiles/features/musl/package.use.mask
profiles/updates/1Q-2025
sci-chemistry/gromacs/gromacs-2025.0.ebuild
sci-chemistry/gromacs/gromacs-2025.9999.ebuild
sci-chemistry/gromacs/gromacs-9999.ebuild
sci-chemistry/gromacs/metadata.xml
sci-ml/datasets/datasets-2.21.0-r2.ebuild
sci-ml/pytorch/pytorch-2.4.1.ebuild
sci-ml/pytorch/pytorch-2.5.1-r1.ebuild
sci-ml/pytorch/pytorch-2.6.0.ebuild
sci-ml/torchvision/torchvision-0.20.0.ebuild
sci-libs/caffe2/Manifest
sci-libs/caffe2/caffe2-2.4.1-r4.ebuild
sci-libs/caffe2/caffe2-2.5.1-r8.ebuild
sci-libs/caffe2/caffe2-2.6.0.ebuild
sci-libs/caffe2/files/caffe2-2.4.0-cpp-httplib.patch
sci-libs/caffe2/files/caffe2-2.4.0-cstdint.patch
sci-libs/caffe2/files/caffe2-2.4.0-libfmt-11.patch
sci-libs/caffe2/files/caffe2-2.5.1-cudnn_include_fix.patch
sci-libs/caffe2/files/caffe2-2.5.1-gentoo.patch
sci-libs/caffe2/files/caffe2-2.5.1-glog-0.6.0.patch
sci-libs/caffe2/files/caffe2-2.5.1-newfix-functorch-install.patch
sci-libs/caffe2/files/caffe2-2.5.1-unbundle_fmt.patch
sci-libs/caffe2/files/caffe2-2.5.1-unbundle_kineto.patch
sci-libs/caffe2/files/caffe2-2.6.0-gentoo.patch
sci-libs/caffe2/metadata.xml