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* science/jmol: Update 14.32.8 -> 14.32.10Yuri Victorovich2022-01-092-4/+4
| | | | | | | 14.32.10 should be Java 14 compatible. PR: 261002 Reported by: Benjamin Takacs <nimaje+fbz@bureaucracy.de> (Java 14 incompatibility)
* science/cdf: Add shells/bash to build_depends.Stephen Montgomery-Smith2022-01-091-0/+3
| | | | Reported by: pkg-fallout@
* science/dynare: Update 4.6.4 -> 5.0Yuri Victorovich2022-01-085-88/+218
| | | | Reported by: portscout
* science/sparta: Update 20Oct2021 -> 7Jan2022Yuri Victorovich2022-01-082-4/+4
| | | | Reported by: GH release notification
* category/port: science/cdfStephen Montgomery-Smith2022-01-087-24/+62
| | | | - Bump portrevision of dependent port graphics/opendx.
* science/qmcpack: Update 3.11.0 -> 3.12.0-217Yuri Victorovich2022-01-082-12/+10
| | | | Also add the 'test' target.
* science/PETSc: Update 3.14.1 -> 3.16.3Yuri Victorovich2022-01-074-10/+39
| | | | Reported by: portscout
* science/octopus: Backport the fix for testsuiteYuri Victorovich2022-01-062-1/+14
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* science/afni: update to 21.3.17Fernando Apesteguía2022-01-062-4/+4
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* KDE: Update KDE Gear to 21.12.1Tobias C. Berner2022-01-063-6/+29
| | | | | | | | | | | | | Thursday, 6 January 2022 Over 120 individual programs plus dozens of programmer libraries and feature plugins are released simultaneously as part of KDE Gear. Today they all get new bugfix source releases with updated translations. Distro and app store packagers should update their application packages. Changelog: https://kde.org/announcements/changelogs/gear/21.12.1/
* science/octopus: Update 10.5 -> 11.3Yuri Victorovich2022-01-065-116/+215
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* science/libxc: update to 5.1.7Johannes M Dieterich2022-01-054-7/+11
| | | | | | | Changelog: https://gitlab.com/libxc/libxc/-/blob/master/ChangeLog.md PR: 260919 Reported by: yuri@
* science/fleur: Fix typo in USESYuri Victorovich2022-01-051-1/+1
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* devel/onetbb: Update to 2021.5.0Ganael LAPLANCHE2022-01-052-2/+2
| | | | and bump dependent ports' revisions
* science/fleur: Re-add port: FLAPW code for atomic computations in quantum ↵Yuri Victorovich2022-01-054-0/+82
| | | | chemistry and physics
* science/plumed: Add missing dependencies and binary alias which fixes most ↵Yuri Victorovich2022-01-051-2/+10
| | | | tests.
* science/plumed: Fix the test targetYuri Victorovich2022-01-041-3/+8
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* science/multicharge: New port: Electronegativity equilibration model for ↵Yuri Victorovich2022-01-046-0/+72
| | | | atomic partial charges
* science/dftd4: New port: Atomic-charge dependent london dispersion ↵Yuri Victorovich2022-01-045-0/+68
| | | | correction computation
* science/mstore: New port: Molecular structure store for testingYuri Victorovich2022-01-045-0/+57
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* science/mctc-lib: New port: Computation tool chain library to work with ↵Yuri Victorovich2022-01-046-0/+81
| | | | molecular structure data
* science/py-gpaw: Fix missing MPI symbol; Add missing gpaw-setups dependencyYuri Victorovich2022-01-041-1/+5
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* science/plumed: Update 2.7.2 -> 2.8bYuri Victorovich2022-01-043-32/+43
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* science/py-ase: Update 3.22.0 -> 3.22.1Yuri Victorovich2022-01-042-4/+4
| | | | Reported by: portscout
* science/py-kliff: Update 0.3.0 -> 0.3.1Yuri Victorovich2022-01-032-5/+5
| | | | Reported by: portscout
* science/jmol: Update 14.32.7 -> 14.32.8Yuri Victorovich2022-01-033-4/+5
| | | | Reported by: portscout
* science/jmol: Update 14.32.6 -> 14.32.7Yuri Victorovich2022-01-013-7/+4
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* science/{,py-}rmf: Update 1.3 -> 1.3.1Yuri Victorovich2021-12-304-8/+8
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* science/shelxle: Update 1.0.1348 -> 1.0.1352Yuri Victorovich2021-12-302-4/+4
| | | | Reported by: portscout
* science/py-moltemplate: Update 2.19.12 -> 2.19.14Yuri Victorovich2021-12-302-4/+4
| | | | Reported by: portscout
* science/afni: update to 21.3.16Fernando Apesteguía2021-12-292-4/+4
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* science/conduit: Update 0.7.2 -> 0.8.0Yuri Victorovich2021-12-283-13/+20
| | | | Reported by: portscout
* science/libcint: Update 4.4.6 -> 5.1.0Yuri Victorovich2021-12-264-5/+11
| | | | | | Bump science/py-pyscf and add libcint compatibility patch. Reported by: portscout
* science/code_saturne: upgrade to 7.1.0Thierry Thomas2021-12-263-67/+83
| | | | | Release notes at <https://github.com/code-saturne/code_saturne/blob/v7.1/NEWS.md#release-710-december-21-2021>
* science/jmol: Set JAVA_VERSION to 8Benjamin Takacs2021-12-261-0/+2
| | | | | | Currently Jmol uses sun.audio that was removed in openjdk9. PR: 260698
* science/py-scikit-learn: Update to 1.0.2Wen Heping2021-12-262-8/+12
| | | | | PR: 260647 Reported by: yuri@
* science/jmol: Update 14.32.5 -> 14.32.6Yuri Victorovich2021-12-243-4/+5
| | | | Reported by: portscout
* science/py-OpenFermion: Update 1.2.0 -> 1.3.0Yuri Victorovich2021-12-242-11/+7
| | | | Reported by: portscout
* science/axom: mark BROKEN on powerpcPiotr Kubaj2021-12-231-0/+1
| | | | Same issue as i386.
* science/jmol: Update 14.31.62 -> 14.32.5Yuri Victorovich2021-12-233-4/+5
| | | | Reported by: portscout
* science/afni: update to 21.3.13Fernando Apesteguía2021-12-222-4/+4
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* science/cantera: For OCTAVE option, fix .mex file pathYuri Victorovich2021-12-222-2/+7
| | | | | ctmethods.mexa64 is installed by the project but ctmethods.mex is expected by octave.
* science/cantera: Add pkg-message when OCTAVE option is enabled.Yuri Victorovich2021-12-212-0/+16
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* science/rubygem-rgeo: Update to 2.3.1Po-Chuan Hsieh2021-12-212-4/+4
| | | | Changes: https://github.com/rgeo/rgeo/blob/master/History.md
* devel/grpc: Update to 1.42.0Po-Chuan Hsieh2021-12-211-1/+1
| | | | Changes: https://github.com/grpc/grpc/releases
* science/afni: update to 21.3.12Fernando Apesteguía2021-12-204-19/+16
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* science/dynare: Update instructions in pkg-message.Yuri Victorovich2021-12-202-1/+2
| | | | The octave's arcument -c has disappeared, and now it is called --eval.
* science/cantera: Add the OCTAVE optionYuri Victorovich2021-12-195-7/+477
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* science/pynn: Update to 0.10.0Wen Heping2021-12-172-4/+4
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* science/mpqc: regen plist after doxygen update (+)Dima Panov2021-12-162-70/+6
| | | | | | | Add direct build dependency on LATeX when docs requsted for formulas rendering instead of hard pulling it to everyone via doxygen. Sponsored by: Netzkommune GmbH
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