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path: root/sci-chemistry
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* sci-chemistry/molsketch: add some new deps required for new 0.7.2 versionAndrew Ammerlaan2022-02-241-0/+2
* sci-chemistry/molsketch: add version 0.7.2Andrew Ammerlaan2022-02-242-0/+38
* sci-chemistry/gromacs: New releaseAlexey Shvetsov2022-02-223-33/+6
* sci-chemistry/gromacs: Fix build for muslAlexey Shvetsov2022-02-213-0/+29
* sci-chemistry/gromacs: Fix musl build (missing int64_t) for 2022Alexey Shvetsov2022-02-212-0/+27
* sci-chemistry/votca: fix python depChristoph Junghans2022-02-212-2/+22
* sci-chemistry/votca: fix depsChristoph Junghans2022-02-202-3/+3
* sci-chemistry/votca: remove oldChristoph Junghans2022-02-202-71/+0
* sci-chemistry/votca-xtp: git version moved to sci-chemistry/votcaChristoph Junghans2022-02-201-52/+0
* sci-chemistry/votca-xtp: remove oldChristoph Junghans2022-02-203-96/+0
* sci-chemistry/votca-csg: git version moved to sci-chemistry/votcaChristoph Junghans2022-02-201-86/+0
* sci-chemistry/votca-csg: remove oldChristoph Junghans2022-02-203-176/+0
* sci-chemistry/votca-csg: fix depsChristoph Junghans2022-02-205-10/+10
* sci-chemistry/molden: add version 6.9Andrew Ammerlaan2022-02-193-0/+169
* sci-chemistry/gromacs: Fix misspellingAlexey Shvetsov2022-02-161-1/+1
* sci-chemistry/ParmEd: Initial importAlexey Shvetsov2022-02-163-0/+35
* sci-chemistry/gromacs: CleanupAlexey Shvetsov2022-02-162-354/+0
* sci-chemistry/gromacs: Fix gromacs citatonAlexey Shvetsov2022-02-1612-37/+25
* sci-chemistry/gromacs: Add missing inheritAlexey Shvetsov2022-02-162-2/+2
* sci-chemistry/gromacs: Drop unused eclassAlexey Shvetsov2022-02-166-9/+9
* sci-chemistry/gromacs: Drop non-exising blockerAlexey Shvetsov2022-02-163-5/+2
* sci-chemistry/gromacs: Allow to build with clangAlexey Shvetsov2022-02-162-1/+19
* sci-chemistry/gromacs: Stabilize 2021.3-r1 x86, #814101Jakov Smolić2022-02-141-2/+2
* sci-chemistry/povscript+: treecleanJakov Smolić2022-02-124-83/+0
* sci-chemistry/gromacs: version bump for 2020.7Alexey Shvetsov2022-02-102-0/+355
* sci-chemistry/molscript: treecleanJakov Smolić2022-02-108-221/+0
* sci-chemistry/gromacs: remove unused patchMichael Mair-Keimberger2022-02-101-53/+0
* sci-chemistry/gromacs: Cleanup 2021 versionsAlexey Shvetsov2022-02-085-727/+3
* sci-chemistry/gromacs: there no mdrun_only builds with gromacs 2022Alexey Shvetsov2022-02-083-94/+10
* sci-chemistry/mpqc: fix build system and MPIDavid Seifert2022-01-292-24/+61
* sci-chemistry/gromacs: rc1 addedAlexey Shvetsov2022-01-272-5/+5
* sci-chemistry/gromacs: Version bumpAlexey Shvetsov2022-01-272-0/+359
* sci-chemistry/votca: version bumpChristoph Junghans2022-01-152-0/+71
* sci-chemistry/MDAnalysis: add py 3.10Alexey Shvetsov2022-01-131-2/+2
* sci-chemistry/GromacsWrapper: Drop eutils.eclassAlexey Shvetsov2022-01-131-1/+1
* sci-chemistry/GromacsWrapper: Add py 3.10Alexey Shvetsov2022-01-131-2/+2
* sci-chemistry/autodock_vina: remove useless <use> descriptionDavid Seifert2022-01-081-7/+0
* sci-chemistry/mdtraj: add missing test depAndrew Ammerlaan2021-12-291-0/+1
* sci-chemistry/mdtraj: add version 1.9.7, enable py3.10, fix testsAndrew Ammerlaan2021-12-282-0/+42
* sci-chemistry/MDAnalysis: add version 2.0.0, enable py3.10Andrew Ammerlaan2021-12-282-0/+38
* sci-chemistry/votca: initial importChristoph Junghans2021-12-164-0/+159
* sci-chemistry/gnome-chemistry-utils: Drop oldPacho Ramos2021-12-161-74/+0
* sci-chemistry/gnome-chemistry-utils: Fix compat with openbabelPacho Ramos2021-12-161-0/+76
* sci-chemistry/openbabel: bump EAPI=8, add python310Andrew Ammerlaan2021-12-152-4/+4
* sci-chemistry/openbabel: Bump openbabel-3.1.1_p20210225Peter Levine2021-12-152-0/+273
* sci-chemistry/openbabel: Add openbabel-9999Peter Levine2021-12-154-0/+381
* sci-chemistry/probe: de-stabilize for ~ppc, bug #823768Georgy Yakovlev2021-11-181-1/+1
* sci-chemistry/mopac7: de-stabilize for ~ppc, bug #823768Georgy Yakovlev2021-11-181-1/+1
* sci-chemistry/molscript: de-stabilize for ~ppc, bug #823768Georgy Yakovlev2021-11-181-1/+1
* sci-chemistry/molmol: de-stabilize for ~ppc, bug #823768Georgy Yakovlev2021-11-181-2/+2