56 lines
2.6 KiB
Makefile
56 lines
2.6 KiB
Makefile
PORTNAME= ase
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DISTVERSION= 3.29.0
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CATEGORIES= science python # chemistry
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MASTER_SITES= PYPI
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PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
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MAINTAINER= yuri@FreeBSD.org
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COMMENT= Atomic simulation environment
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WWW= https://ase-lib.org/ \
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https://gitlab.com/ase/ase
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LICENSE= LGPL21
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LICENSE_FILE= ${WRKSRC}/COPYING.LESSER
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RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}numpy>=1.16:math/py-numpy@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}matplotlib>=3.1.0:math/py-matplotlib@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}scipy>=1.1.0:science/py-scipy@${PY_FLAVOR}
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# nwchem:science/nwchem
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TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest-mock>0:devel/py-pytest-mock@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}pytest-xdist>=1.30.0:devel/py-pytest-xdist@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}asap3>0:science/py-asap3@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}flask>0:www/py-flask@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}netCDF4>0:science/py-netCDF4@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}spglib>0:science/py-spglib@${PY_FLAVOR}
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# more test dependencies can be installed to enable more tests, see printout in the beginning of the test run
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# optional dependencies: x11-toolkits/py-tkinter, www/py-flask (see https://wiki.fysik.dtu.dk/ase/install.html)
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USES= python
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USE_PYTHON= distutils concurrent autoplist pytest
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NO_ARCH= yes
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# ignore very slow or hanging tests (need to investigate why they hang)
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TEST_ARGS= --ignore=ase/test/atoms/test_atoms_get_positions.py \
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--ignore=ase/test/ase4/test_optimize.py \
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--ignore=ase/test/filter/test_cellfilter.py \
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--ignore=ase/test/neb/test_dynamic_neb.py \
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--ignore=ase/test/neb/test_autoneb.py \
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--ignore=ase/test/neb/test_COCu111.py \
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--ignore=ase/test/neb/test_COCu111_2.py \
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--ignore=ase/test/optimize/test_cellawarebfgs.py \
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--ignore=ase/test/precon/test_ff_and_precon_c60.py \
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--ignore=ase/test/precon/test_unitcellfilter.py \
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--deselect=ase/test/constraints/test_fix_symmetry.py::test_no_symmetrization[FrechetCellFilter] \
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--deselect=ase/test/constraints/test_fix_symmetry.py::test_no_sym_rotated[FrechetCellFilter] \
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--deselect=ase/test/constraints/test_fix_symmetry.py::test_sym_adj_cell[FrechetCellFilter] \
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--deselect=ase/test/constraints/test_fix_symmetry.py::test_sym_rot_adj_cell[FrechetCellFilter] \
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--ignore=ase/test/calculator/socketio/test_ipi_protocol_bfgs.py \
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--deselect=ase/test/calculator/socketio/test_python_interface.py::test_socketio_python \
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--deselect=ase/test/fio/test_eon_readwrite.py::test_eon_write_single \
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-k 'not GPMin'
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# tests as of 3.29.0: 3371 passed, 481 skipped, 10 deselected, 5 xfailed, 1 xpassed, 1 warning in 1788.62s (0:29:48)
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.include <bsd.port.mk>
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