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* science/jmol: Update 14.32.66 -> 14.32.67Yuri Victorovich2022-08-052-4/+4
| | | | Reported by: portscout
* science/chemtool-devel: Fix build on FreeBSD 13.1R and 14Robert Clausecker2022-08-043-71/+21
| | | | | | | | | | | | | | | | | - Same fix as 4bfc3a9 for science/chemtool. - While we are at it, define LICENSE. The license is not shipped, but from the README it is clearly the authors intent to have the same license as for science/chemtool. while I'm here: - cleanup Makefile - remove unnecessary patch and reinplace cmd - add EXAMPLES option - add missing LIB_DEPENDS and USE_GNOME deps (Q/A check) - adopt port PR: 265614
* science/xtb: Broken on systems where OpenMP isn't enabledYuri Victorovich2022-08-041-0/+4
| | | | | Reported by: fallout Approved by: portmgr (blanket)
* all: Bump PORTREVISION after Go updateDmitri Goutnik2022-08-032-2/+2
| | | | Bump Go ports PORTREVISION after GO_DEFAULT and lang/go118 update.
* science/py-pymbd: New port: Many-body dispersion libraryYuri Victorovich2022-08-035-0/+50
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* science/libmbd: Update 0.12.4 -> 0.12.5Yuri Victorovich2022-08-032-4/+7
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* science/mctc-lib: Update 0.3.0 -> 0.3.1Yuri Victorovich2022-08-033-7/+9
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* textproc/toml-f: Update 0.2.3 -> 0.3.0Yuri Victorovich2022-08-033-0/+3
| | | | Reported by: portscout
* science/ukrmol+: Add FFLAGS=-fdefault-integer-8 to fix tests; Remove WITH_GSLYuri Victorovich2022-08-031-4/+4
| | | | | Lack of FFLAGS=-fdefault-integer-8 caused one test to fail. WITH_GSL is only for developers, not for production build.
* science/gbtolib: Add FFLAGS=-fdefault-integer-8Yuri Victorovich2022-08-031-0/+3
| | | | ... to fix tests in science/ukrmol+.
* science/afni: update to 22.2.04Fernando Apesteguía2022-08-022-4/+4
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* science/opensph: Update 0.3.8 -> 0.4.0Yuri Victorovich2022-08-012-6/+5
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* science/jmol: Update 14.32.63 -> 14.32.66Yuri Victorovich2022-08-013-4/+6
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* science/smoldyn: Update 2.67 -> 2.68Yuri Victorovich2022-07-312-6/+8
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* science/yoda: Update 1.9.4 -> 1.9.6Yuri Victorovich2022-07-312-5/+4
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* science/py-spaghetti: Update to 1.6.6Po-Chuan Hsieh2022-07-302-5/+5
| | | | Changes: https://github.com/pysal/spaghetti/releases
* science/py-pysal: Update USES=pythonPo-Chuan Hsieh2022-07-301-1/+1
| | | | science/py-spaghetti requires Python 3.8+
* science/pnetcdf: Fix build on i386Po-Chuan Hsieh2022-07-301-1/+8
| | | | | | Use MPICH option for i386. PnetCDF requires MPI_Offset >= 8 but Open MPI sets MPI_Offset to 4 on 32-bit architecture regardless of LFS. See https://github.com/open-mpi/ompi/issues/3195 for details
* science/py-cirq-*: Add commentsYuri Victorovich2022-07-306-6/+6
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* science/gbtolib: Broken on systems where OpenMP isn't enabledYuri Victorovich2022-07-301-0/+4
| | | | Reported by: fallout
* science/py-pyteomics: Update to 4.5.4Po-Chuan Hsieh2022-07-302-4/+4
| | | | | Changes: https://github.com/levitsky/pyteomics/releases https://pyteomics.readthedocs.io/en/latest/changelog.html
* science/pnetcdf: Clean up (should be part of ↵Po-Chuan Hsieh2022-07-301-3/+0
| | | | 3100961a1a18df741ae58dd1394bb38e13fead88)
* science/abinit: Update 9.4.2 -> 9.6.2Yuri Victorovich2022-07-292-5/+4
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* science/linux-zotero: Commit zotero.desktop patches & fix ExecMateusz Piotrowski2022-07-292-2/+15
| | | | | I forgot to commit the patch for the icon support. While here, fix the Exec line.
* science/linux-zotero: Install iconsMateusz Piotrowski2022-07-292-3/+13
| | | | Also, remove .orig files that were getting installed by accident.
* science/linux-zotero: LintMateusz Piotrowski2022-07-291-3/+6
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* science/linux-zotero: Update to 6.0.10Mateusz Piotrowski2022-07-292-4/+4
| | | | Changes: https://www.zotero.org/support/changelog
* science/py-gsd: Update 2.5.2 -> 2.5.3Yuri Victorovich2022-07-292-4/+4
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* science/py-pymatgen: Update 2022.4.26 -> 2022.7.19Yuri Victorovich2022-07-292-7/+7
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* science/agrum: Update 1.1.1 -> 1.2.0Yuri Victorovich2022-07-293-24/+34
| | | | Also add test target.
* science/py-OpenFermion: Update 1.3.0 -> 1.5.0Yuri Victorovich2022-07-292-4/+4
| | | | Reported by: portscout
* science/dynare: Update 5.1 -> 5.2Yuri Victorovich2022-07-292-7/+4
| | | | Reported by: portscout
* science/meep: Fix build on i386Yuri Victorovich2022-07-271-0/+2
| | | | Reported by: fallout
* science/openmolcas: Update 22.02 -> 22.06Yuri Victorovich2022-07-264-10/+39
| | | | | | Also test target is added. The workaround for the cmake bug when cmake fails to find the physical memory size is added.
* science/py-netCDF4: Update version 1.5.8=>1.6.0Muhammad Moinur Rahman2022-07-262-5/+4
| | | | Relnotes: https://github.com/Unidata/netcdf4-python/releases/tag/v1.6.0rel
* science/cp2k: Broken on systems where OpenMP isn't enabledYuri Victorovich2022-07-251-0/+4
| | | | Reported by: fallout
* science/simgrid: Update 3.28 -> 3.31Yuri Victorovich2022-07-243-11/+7
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* science/simgrid: Remove dependency on devel/libunwindYuri Victorovich2022-07-241-7/+1
| | | | devel/libunwind causes mixup with base headers.
* science/tblite: Broken on systems where OpenMP isn't enabledYuri Victorovich2022-07-241-0/+4
| | | | Reported by: fallout
* science/meep: Re-add port: Finite-difference time-domain software for ↵Yuri Victorovich2022-07-245-0/+56
| | | | electromagnetic simulations
* science/trilinos: Broken on armv6, armv7Yuri Victorovich2022-07-241-0/+2
| | | | Reported by: fallout
* science/py-GPy: Broken on systems where OpenMP isn't enabledYuri Victorovich2022-07-241-0/+4
| | | | Reported by: fallout
* science/kplib: Remove -march=native to fix build on some architecturesYuri Victorovich2022-07-231-0/+11
| | | | Reported by: fallout
* science/kplib: Remove -march=native to fix build on some architecturesYuri Victorovich2022-07-211-0/+11
| | | | Reported by: fallout
* science/py-kpLib: Correct dependenciesYuri Victorovich2022-07-211-2/+3
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* science/py-kpLib: Add devel/py-pip dependency in an attempt to unbreakYuri Victorovich2022-07-211-2/+1
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* science/py-tensorflow: mark BROKENDmitry Marakasov2022-07-211-0/+2
| | | | Approved by: portmgr blanket
* science/py-kpLib: mark BROKENDmitry Marakasov2022-07-211-0/+2
| | | | Approved by: portmgr blanket
* science/elmerfem: Fix bug that build selected arbitrary Python versionsYuri Victorovich2022-07-211-1/+2
| | | | | | | When built from port it selected a higher Python version when it was available producing broken binaries. Approved by: portmgr (bugfix)
* science/elmerfem: Not brokenYuri Victorovich2022-07-211-2/+0
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