blob: 64dd6876295e012accd29663bfd3026a17e7e2a4 (
plain) (
blame)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
|
PORTNAME= votca
DISTVERSIONPREFIX= v
DISTVERSION= 2025.1
PORTREVISION= 1
CATEGORIES= science
MAINTAINER= yuri@FreeBSD.org
COMMENT= CSG and XTP: libraries for atomistic simulations
WWW= https://www.votca.org/ \
https://github.com/votca/votca
LICENSE= APACHE20
BROKEN_i386= undefined reference to `__atomic_load' # '
PY_DEPENDS= \
${PYTHON_PKGNAMEPREFIX}ase>0:science/py-ase@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}h5py>0:science/py-h5py@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}lxml>0:devel/py-lxml@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}xmltodict>0:devel/py-xmltodict@${PY_FLAVOR} \
rdkit>0:science/rdkit
BUILD_DEPENDS= bash:shells/bash \
lmp:science/lammps \
${PY_DEPENDS}
LIB_DEPENDS= libboost_program_options.so:devel/boost-libs \
libecpint.so:science/libecpint \
libexpat.so:textproc/expat2 \
libfftw3.so:math/fftw3 \
libgromacs_d.so:science/gromacs \
libhdf5.so:science/hdf5 \
libint2.so:science/libint2 \
libsz.so:science/libaec \
libxc.so:science/libxc
RUN_DEPENDS= bash:shells/bash \
${PYNUMPY} \
${PY_DEPENDS}
TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR}
USES= cmake compiler:c++14-lang eigen:3 perl5 pkgconfig python:run \
shebangfix
USE_GITHUB= yes
USE_LDCONFIG= yes
SHEBANG_GLOB= *.sh *.pl *.py
SHEBANG_FILES= csg/scripts/csg_call csg/scripts/csg_inverse \
tools/scripts/votca_compare tools/scripts/votca_help2doc \
xtp/scripts/xtp_update_mapfile xtp/scripts/xtp_basisset xtp/share/benchmark/xtp_benchmark xtp/scripts/xtp_autogen_mapping \
xtp/scripts/xtp_modify_jobfile \
xtp/scripts/xtp_qmmm2qm
CXXFLAGS+= -DBOOST_TIMER_ENABLE_DEPRECATED
CMAKE_ON= BUILD_XTP \
CMAKE_DISABLE_FIND_PACKAGE_SPHINX
CMAKE_OFF= INJECT_MARCH_NATIVE
CMAKE_ARGS= -DLOCALBASE=${LOCALBASE} -DPython_EXECUTABLE=${PYTHON_CMD}
BINARY_ALIAS= python3=${PYTHON_CMD}
OPTIONS_DEFINE= APPS
OPTIONS_DEFAULT= APPS
OPTIONS_SUB= yes
APPS_DESC= Build applications
APPS_CMAKE_BOOL= INSTALL_CSGAPPS
post-install: # workaround for https://github.com/votca/votca/issues/1173
@${RM} -r ${STAGEDIR}${PREFIX}/lib/python.
do-test: # several tests fail, see https://github.com/votca/votca/issues/1098
@cd ${BUILD_WRKSRC} && \
${SETENV} ${CONFIGURE_ENV} ${CMAKE_BIN} ${CMAKE_ARGS} -DENABLE_TESTING:BOOL=ON ${CMAKE_SOURCE_PATH} && \
${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} ${ALL_TARGET} && \
${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} test
# tests as of 2025.1: 100% tests passed, 0 tests failed out of 249
.include <bsd.port.mk>
|
