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* sci-chemistry/vmd: add binding := to fltk, soname changedIonen Wolkens13 hours2-2/+2
| | | | | | | | | | | | Also cleanup lower bound, 1.1 is extremely ancient. Untested with fltk-1.4 given have not bothered getting the fetch restricted distfile. If there's any issues, note that fixes are typically easy (often IWYU missing headers or misnamed headers that relied on compat symlinks) and should avoid a upper bound if possible. Signed-off-by: Ionen Wolkens <ionen@gentoo.org>
* sci-chemistry/gnome-chemistry-utils: Fix VariableOrderWrong warningPacho Ramos5 days1-3/+2
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/gnome-chemistry-utils: Fix invalid pointer typesPacho Ramos5 days2-0/+33
| | | | | Closes: https://bugs.gentoo.org/946731 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/gromacs: Update deps for man/help buildAlexey Shvetsov2024-12-123-3/+30
| | | | | Closes: https://bugs.gentoo.org/946229 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* Move {sys-devel → llvm-core}/clangMichał Górny2024-12-118-8/+8
| | | | Signed-off-by: Michał Górny <mgorny@gentoo.org>
* Move {sys-devel → llvm-core}/clang-runtimeMichał Górny2024-12-118-8/+8
| | | | Signed-off-by: Michał Górny <mgorny@gentoo.org>
* sci-chemistry/gromacs: Fix man build with upstream patchAlexey Shvetsov2024-12-102-4/+48
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/pymol: remove unused patchMichael Mair-Keimberger2024-12-071-15/+0
| | | | | Signed-off-by: Michael Mair-Keimberger <mmk@levelnine.at> Signed-off-by: Conrad Kostecki <conikost@gentoo.org>
* sci-chemistry/molden: Remove last-rited pkgMichał Górny2024-12-064-173/+0
| | | | | Bug: https://bugs.gentoo.org/929069 Signed-off-by: Michał Górny <mgorny@gentoo.org>
* sci-chemistry/avogadro2: drop 1.95.1Andreas Sturmlechner2024-11-252-84/+0
| | | | Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org>
* sci-chemistry/gromacs: hdf5 support not ready for 2025Alexey Shvetsov2024-11-252-6/+4
| | | | | Closes: https://bugs.gentoo.org/944796 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: drop 2020.7-r1, 2021.7-r1, 2022.6Alexey Shvetsov2024-11-239-1469/+0
| | | | | | | Closes: https://bugs.gentoo.org/836855 Closes: https://bugs.gentoo.org/907989 Closes: https://bugs.gentoo.org/928852 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/pymol: drop 3.0.0Andreas Sturmlechner2024-11-232-116/+0
| | | | Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org>
* sci-chemistry/gromacs: Stabilize 2024.3 amd64, #944251Michał Górny2024-11-231-1/+1
| | | | Signed-off-by: Michał Górny <mgorny@gentoo.org>
* sci-chemistry/gromacs: Stabilize 2023.5 amd64, #944251Michał Górny2024-11-231-1/+1
| | | | Signed-off-by: Michał Górny <mgorny@gentoo.org>
* Rename dev-python/{PyQt5 → pyqt5}Michał Górny2024-11-232-4/+4
| | | | Signed-off-by: Michał Górny <mgorny@gentoo.org>
* Rename dev-python/{GridDataFormats → griddataformats}Michał Górny2024-11-221-1/+1
| | | | Signed-off-by: Michał Górny <mgorny@gentoo.org>
* sci-chemistry/gromacs: disable man pages buildAlexey Shvetsov2024-11-221-3/+3
| | | | | | | | Its br0ken upsteam for beta Bug: https://gitlab.com/gromacs/gromacs/-/issues/5241 Closes: https://bugs.gentoo.org/944369 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Stabilize 2024.3 arm64, #944251Arthur Zamarin2024-11-211-1/+1
| | | | Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
* sci-chemistry/gromacs: Stabilize 2023.5 arm64, #944251Arthur Zamarin2024-11-211-1/+1
| | | | Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
* sci-chemistry/gromacs: also drop x86 keyword on prefix for 2024+Alexey Shvetsov2024-11-216-6/+6
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: drop x86-32 since upstream already did itAlexey Shvetsov2024-11-213-3/+3
| | | | | Closes: https://bugs.gentoo.org/927900 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Fix build with gcc-15Alexey Shvetsov2024-11-214-0/+42
| | | | | | Closes: https://bugs.gentoo.org/937696 Closes: https://bugs.gentoo.org/939006 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: add 2024.4Alexey Shvetsov2024-11-212-0/+342
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: drop 2024Alexey Shvetsov2024-11-212-338/+0
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: add first beta for 2025 releaseAlexey Shvetsov2024-11-214-2/+710
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* */*: rename account andrewammerlaan -> nowaNowa Ammerlaan2024-11-121-1/+1
| | | | | Closes: https://bugs.gentoo.org/940905 Signed-off-by: Nowa Ammerlaan <nowa@gentoo.org>
* sci-chemistry/chemex: drop 2024.05.2-r1Pacho Ramos2024-11-082-45/+0
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/chemex: add 2024.09.25Pacho Ramos2024-11-082-0/+45
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/psi: update EAPI 7 -> 8David Seifert2024-11-032-3/+25
| | | | | Closes: https://bugs.gentoo.org/886127 Signed-off-by: David Seifert <soap@gentoo.org>
* sci-chemistry/gromacs: Re-enable man-pagesAlexey Shvetsov2024-10-251-0/+2
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: drop upstreamed patchAlexey Shvetsov2024-10-252-42/+0
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Sync patch with upstreamed oneAlexey Shvetsov2024-10-202-2/+3
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Correct depend when openmp is enabledAlexey Shvetsov2024-10-198-0/+32
| | | | | Closes: https://bugs.gentoo.org/927990 Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: Update live versionAlexey Shvetsov2024-10-193-3/+55
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/mopac7: treecleanArthur Zamarin2024-10-184-113/+0
| | | | | | Closes: https://bugs.gentoo.org/877105 (pkgremoved) Closes: https://bugs.gentoo.org/927389 (pkgremoved) Signed-off-by: Arthur Zamarin <arthurzam@gentoo.org>
* sci-chemistry/gromacs: drop 2024.1, 2024.2Alexey Shvetsov2024-10-183-676/+0
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: add 2024.3Alexey Shvetsov2024-10-182-0/+338
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: drop 2023.4Alexey Shvetsov2024-10-182-338/+0
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/gromacs: add 2023.5Alexey Shvetsov2024-10-182-0/+338
| | | | Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
* sci-chemistry/molmol: drop 2k_p2-r8Pacho Ramos2024-10-171-102/+0
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/molmol: Really disable parallel buildPacho Ramos2024-10-171-1/+7
| | | | | | | | | Enforce the disabling of parallel build, this also allows to drop the ugly upstream delays to make it build. Closes: https://bugs.gentoo.org/880621 Closes: https://bugs.gentoo.org/941488 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/dssp: add 4.4.10Pacho Ramos2024-10-172-0/+56
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/dssp: drop 4.4.4.1Pacho Ramos2024-10-172-55/+0
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/dssp: add 4.4.8Pacho Ramos2024-10-172-0/+56
| | | | Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/pymol: Multiple bugfixesPacho Ramos2024-09-287-0/+485
| | | | | | | | | | | | | | | | | Upstream fixes for multiple bugs, also fixing python 3.12 and numpy2 compat, and fixing LTO building. Format-security patch looks to not be needed anymore (at least I couldn't reproduce the problem). If the problem reappears, please report the bug to upstream to follow its progress properly. Use icon from the pymol tarball and update desktop file. Update ebuild to try to run the tests, but keep them restricted for now as they keep failing. Bug: https://bugs.gentoo.org/932127 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
* sci-chemistry/chemical-mime-data: drop 0.1.94-r4 and it's patchesFilip Kobierski2024-09-257-198/+0
| | | | | | Signed-off-by: Filip Kobierski <fkobi@pm.me> Closes: https://github.com/gentoo/gentoo/pull/37842 Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org>
* sci-chemistry/GromacsWrapper: remove empty variablesFilip Kobierski2024-09-251-3/+1
| | | | | Signed-off-by: Filip Kobierski <fkobi@pm.me> Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org>
* sci-chemistry/GromacsWrapper: drop 0.8.4Filip Kobierski2024-09-252-41/+0
| | | | | Signed-off-by: Filip Kobierski <fkobi@pm.me> Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org>
* sci-chemistry/chemical-mime-data: fix pkgcheck issuesFilip Kobierski2024-09-251-4/+2
| | | | | Signed-off-by: Filip Kobierski <fkobi@pm.me> Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org>