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* science/afni: update to 22.1.11Fernando Apesteguía2022-06-033-4/+5
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* science/lammps: Update 24Mar2022 -> 2Jun2022Yuri Victorovich2022-06-033-17/+5
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* science/ukrmol+: Broken on aarch64Yuri Victorovich2022-06-031-0/+2
| | | | Reported by: fallout
* science/py-h5py: Convert to USE_PYTHON=pytestPo-Chuan Hsieh2022-06-031-5/+1
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* science/cdk: Update 2.3 -> 2.7.1Yuri Victorovich2022-06-032-7/+9
| | | | | | Also change to Java-17 to prevent Java crash on aarch64. Reported by: fallout (Java crash on aarch64)
* science/py-PyNE: Fix build with setuptools 58.0.0+Po-Chuan Hsieh2022-06-032-1/+5
| | | | | | - Bump PORTREVISION for package change With hat: python
* science/py-pygeometa: Update to 0.10.0Po-Chuan Hsieh2022-06-032-4/+6
| | | | Changes: https://github.com/geopython/pygeometa/releases
* science/py-h5py: Update to 3.7.0Po-Chuan Hsieh2022-06-034-13/+16
| | | | | | | | - Update version requirement of TEST_DEPENDS Changes: https://github.com/h5py/h5py/releases https://github.com/h5py/h5py/blob/master/docs/whatsnew/3.7.rst https://docs.h5py.org/en/stable/whatsnew/index.html
* science/py-access: Update to 1.1.7Po-Chuan Hsieh2022-06-032-6/+8
| | | | | Changes: https://github.com/pysal/access/releases https://github.com/pysal/access/commits/master
* science/eccodes: Update to 2.26.0Po-Chuan Hsieh2022-06-033-402/+660
| | | | Changes: https://confluence.ecmwf.int/display/ECC/Latest+news
* science/rdkit: Update 2022.03.2 -> 2022.03.3Yuri Victorovich2022-06-032-9/+8
| | | | Reported by: portscout
* science/py-thewalrus: New port: Open source library for hafnian calculationYuri Victorovich2022-06-014-0/+47
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* science/quantum-jet: New port: Cross-platform header-only library for ↵Yuri Victorovich2022-05-315-0/+61
| | | | simulating quantum circuits
* science/octopus: Cosmetic changesYuri Victorovich2022-05-311-2/+2
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* science/octopus: Update 11.3 -> 11.4Yuri Victorovich2022-05-313-21/+7
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* science/nest: remove redundant USES=compilerPiotr Kubaj2022-05-311-1/+1
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* science/spglib: fix build without libompPiotr Kubaj2022-05-311-0/+4
| | | | | | | | | CMake Error at /usr/local/share/cmake/Modules/FindPackageHandleStandardArgs.cmake:230 (message): Could NOT find OpenMP_C (missing: OpenMP_C_FLAGS OpenMP_C_LIB_NAMES) Call Stack (most recent call first): /usr/local/share/cmake/Modules/FindPackageHandleStandardArgs.cmake:594 (_FPHSA_FAILURE_MESSAGE) /usr/local/share/cmake/Modules/FindOpenMP.cmake:596 (find_package_handle_standard_args) CMakeLists.txt:42 (find_package)
* science/shelxle: Update 1.0.1385 -> 1.0.1387Yuri Victorovich2022-05-302-4/+4
| | | | Reported by: portscout
* science/orthanc: Update to 1.11.0Frank Scholl2022-05-303-13/+8
| | | | | | | ChangeLog: https://hg.orthanc-server.com/orthanc/file/Orthanc-1.11.0/NEWS PR: 263920 Reported by: maintainer.freebsd@xpoundit.com (maintainer)
* science/openmolcas: Broken on i386Yuri Victorovich2022-05-291-0/+2
| | | | Reported by: fallout
* science/phonopy: Update 2.15.0 -> 2.15.1Yuri Victorovich2022-05-292-4/+4
| | | | Reported by: portscout
* science/paraview: upgrade to v5.10.1Thierry Thomas2022-05-2613-2499/+7166
| | | | | | | | | | | - Use external libraries when possible; - Take maintainership. Unfortunately is not passible to produce a working package with MPI enabled, because net/py-mpi4py is compiled against openmpi by default, and other ports against mpich. It is possible to compile it, but check carefully that only one MPI is installed!
* science/paraview: resurrectThierry Thomas2022-05-2611-0/+2821
| | | | | It has been removed in r548980 because it used a deprecated version of Python, but this is fixed now.
* science/dftbplus: Update 21.2 -> 22.1Yuri Victorovich2022-05-264-226/+60
| | | | | | | | Major overhaul: - add many options for dependencies - use external packages instead of bundled dependencies Reported by: portscout
* science/ukrmol+: Minor improvementsYuri Victorovich2022-05-261-3/+3
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* science/ukrmol+: Fix testsYuri Victorovich2022-05-255-12/+120
| | | | ... by adding the "in" part of the project required to run tests.
* science/py-scipy: Update to 1.8.1Wen Heping2022-05-252-6/+6
| | | | | | PR: 264163 Reported by: wen@ Exp-run by: antoine@
* science/ukrmol+: New port: Code to compute electron and positron scattering ↵Yuri Victorovich2022-05-256-0/+115
| | | | from molecules
* science/gbtolib: New port: High-performance library for evaluation of ↵Yuri Victorovich2022-05-255-0/+76
| | | | molecular integrals
* science/phonopy: Update 2.14.0 -> 2.15.0Yuri Victorovich2022-05-242-4/+4
| | | | Reported by: portscout
* science/openmolcas: New port: Quantum chemistry software packageYuri Victorovich2022-05-247-0/+298
| | | | | | | | | | OpenMolcas has issues: it doesn't respect UNIX file path conventions, it expects the installation directory to be writable. Currently it needs to be either run as root, or after chown, or after copying the entire tree to the home directory. Hopefully they will resolve these issues.
* science/erkale{,-pseudopotentials}: Update g20200426 -> g20220405Yuri Victorovich2022-05-245-12/+40
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* science/libxc: Update 5.1.7 -> 5.2.3Yuri Victorovich2022-05-243-8/+9
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* science/q: New port: Molecular Dynamics (MD) toolsYuri Victorovich2022-05-244-0/+47
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* science/cp2k: Update 7.1.0-20200518 -> 9.1.0Yuri Victorovich2022-05-245-86/+139
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* science/cp2k-data: Update 7.1.0 -> 9.1.0Yuri Victorovich2022-05-243-5/+44
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* science/afni: update to 22.1.10Fernando Apesteguía2022-05-232-4/+4
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* science/plumed: Use upsteam release archiveDaniel Engberg2022-05-232-8/+5
| | | | | | | Use upstream release archive as recommended by Porters Handbook PR: 264023 Approved by: yuri (maintainer)
* devel/boost-all: bump all library consumers after boost upgradeDima Panov2022-05-2224-12/+24
| | | | PR: 246106
* science/libgeodecomp: mark as BROKEN after recent boost upgradeDima Panov2022-05-221-0/+2
| | | | PR: 246106
* science/bagel: mark as BROKEN after recent boost upgradeDima Panov2022-05-221-0/+1
| | | | PR: 246106
* science/py-eccodes: Update to 1.4.2Po-Chuan Hsieh2022-05-222-4/+4
| | | | Changes: https://github.com/ecmwf/eccodes-python/blob/develop/CHANGELOG.rst
* science/tblite: Update 0.2.0 -> 0.2.1Yuri Victorovich2022-05-223-5/+5
| | | | Reported by: portscout
* science/tinker: don't set -march=nativePiotr Kubaj2022-05-222-0/+10
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* science/jmol: Update 14.32.56 -> 14.32.57Yuri Victorovich2022-05-212-4/+4
| | | | Reported by: portscout
* science/berkeleygw: Update 2.0.0 -> 3.0.1Yuri Victorovich2022-05-217-63/+96
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* science/pcmsolver: Small fixesYuri Victorovich2022-05-211-1/+4
| | | | | | * fix build with git present * remove noninja (no longer needed) * force python version
* science/py-PyNE: Update 0.7.6 -> 0.7.7Yuri Victorovich2022-05-203-15/+15
| | | | Reported by: portscout
* science/jmol: Update 14.32.55 -> 14.32.56Yuri Victorovich2022-05-202-4/+4
| | | | Reported by: portscout
* science/py-hoomd-blue: Update 3.1.0 -> 3.2.0Yuri Victorovich2022-05-203-4/+13
| | | | Reported by: portscout
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