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PORTNAME= moltemplate
DISTVERSIONPREFIX= v
DISTVERSION= 2.20.17
CATEGORIES= science python
PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
MAINTAINER= yuri@FreeBSD.org
COMMENT= Tool to prepare simulations of molecules, complex molecular assemblies
WWW= https://www.moltemplate.org/
LICENSE= MIT
BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest-runner>0:devel/py-pytest-runner@${PY_FLAVOR}
RUN_DEPENDS= ${PYNUMPY} \
bash:shells/bash
TEST_DEPENDS= shunit2>0:devel/shunit2
USES= python:3.6+ shebangfix
USE_PYTHON= distutils concurrent autoplist
USE_GITHUB= yes
GH_ACCOUNT= jewettaij
SHEBANG_FILES= moltemplate/scripts/molc.sh #shunit2/shunit2
NO_ARCH= yes
BINARY_ALIAS= python3=${PYTHON_CMD}
TEST_ENV= ${MAKE_ENV} PYTHONPATH=${STAGEDIR}${PYTHONPREFIX_SITELIBDIR} PATH=${STAGEDIR}${LOCALBASE}/bin:${PATH}
do-test: # testsuite instructions: https://github.com/jewettaij/moltemplate/issues/65#issuecomment-1022740972
# 1 test fails, see https://github.com/jewettaij/moltemplate/issues/86
@cd ${WRKSRC} && \
([ -e shunit2 ] || (${MKDIR} tests/shunit2 && ${RM} tests/shunit2/shunit2 && ${LN} -s ${LOCALBASE}/bin/shunit2 tests/shunit2/shunit2)) && \
${SETENV} ${TEST_ENV} bash tests/test_read_coords_pdb.sh && \
${SETENV} ${TEST_ENV} bash tests/test_ltemplify.sh && \
${SETENV} ${TEST_ENV} bash tests/test_oplsaa.sh && \
${SETENV} ${TEST_ENV} bash tests/test_compass.sh && \
${SETENV} ${TEST_ENV} python3 tests/test_genpoly_lt.py
.include <bsd.port.mk>
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