blob: fd333dfcce4c1850046ac29dc42513bc34fab522 (
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
79
80
81
82
83
84
85
86
87
88
89
90
|
PORTNAME= dftbplus
DISTVERSION= 21.2
PORTREVISION= 1
CATEGORIES= science
MAINTAINER= yuri@FreeBSD.org
COMMENT= DFTB+: Package for performing fast atomistic simulations
LICENSE= GPLv3 # main code is under LGPL3+, the bundled dftd3-lib is under GPLv1+, this makes the result GPLv3 (based on https://www.gnu.org/licenses/gpl-faq.html#AllCompatibility)
.for arch in aarch64 powerpc powerpc64 powerpc64le
BROKEN_${arch}= Lack of IEEE754 support in gcc causes "Cannot find an intrinsic module named 'ieee_arithmetic'", see bug\#255890
.endfor
LIB_DEPENDS= libblas.so:math/blas \
liblapack.so:math/lapack \
libopenblas.so:math/openblas
RUN_DEPENDS= ${PYNUMPY}
TEST_DEPENDS= bash:shells/bash
USES= cmake compiler:gcc-c++11-lib fortran python:build shebangfix
USE_LDCONFIG= yes
SHEBANG_FILES= tools/dptools/bin/* tools/misc/* utils/srcmanip/* utils/build/* external/fypp/bin/* utils/get_opt_externals \
external/fypp/bin/fypp utils/test/testlist_to_fypp \
test/app/phonons/bin/tagdiff test/app/dftb+/bin/tagdiff test/app/dftb+/bin/tagdiff
SHEBANG_GLOB= *.py *.sh
USE_GITHUB= yes
GH_TUPLE= \
aradi:fytest:94e05ac:aradi_fytest/external/fytest/origin \
awvwgk:simple-dftd3:c2f03fe:awvwgk_simple_dftd3/external/s-dftd3/origin \
awvwgk:tblite:dfc761d:awvwgk_tblite/external/tblite/origin \
dftbplus:mpifx:8200a5e:mpifx/external/mpifx/origin \
dftbplus:scalapackfx:0d5750d:scalapackfx/external/scalapackfx/origin \
dftbplus:testparams:cd7536f:testparams/external/slakos/origin \
dftd4:dftd4:1189af7:dftd4_dftd4/external/dftd4/origin \
grimme-lab:gbsa-parameters:6836c4d:grimme_lab_gbsa/external/gbsa/origin \
grimme-lab:mctc-lib:a2f70b0:grimme_lab_mctc_lib/external/mctc-lib/origin \
grimme-lab:mstore:974fb59:grimme_lab_mstore/external/mstore/origin \
grimme-lab:multicharge:dde0d67:grimme_lab_multicharge/external/multicharge/origin \
libmbd:libmbd:95c95b5:libmbd_libmbd/external/mbd/origin \
libnegf:libnegf:c8ed2ca:libnegf_libnegf/external/libnegf/origin \
rk-lindsey:chimes_calculator:98e3653:rk_lindsey_chimes_calculator/external/chimes/origin \
toml-f:toml-f:f066ec6:toml_f_toml_f/external/toml-f/origin
TEST_TARGET= test
CMAKE_ON= BLAS_DETECTION BUILD_SHARED_LIBS WITH_API ENABLE_DYNAMIC_LOADING
CMAKE_ARGS= -DLAPACK_LIBRARY=lapack -DSCALAPACK_LIBRARY=scalapack
BINARY_ALIAS= python=${PYTHON_CMD} python3=${PYTHON_CMD}
OPTIONS_DEFINE= ARPACK CHIMES DFTD3 MPI PYTHON SOCKETS
OPTIONS_DEFAULT= CHIMES DFTD3 MPI SOCKETS # PYTHON
OPTIONS_SUB= yes
ARPACK_DESC= Build with ARPACK for large eigenvalue problems
ARPACK_CMAKE_BOOL= WITH_ARPACK
ARPACK_LIB_DEPENDS= libarpack.so:math/arpack-ng
ARPACK_PREVENTS= MPI # ARPACK is only used in a single-core application
CHIMES_DESC= Build with ChIMES
CHIMES_CMAKE_BOOL= WITH_CHIMES
DFTD3_DESC= Build with libdft3
DFTD3_CMAKE_BOOL= WITH_SDFTD3
MPI_CMAKE_BOOL= WITH_MPI
MPI_LIB_DEPENDS= libmpich.so:net/mpich \
libscalapack.so:math/scalapack
MPI_LDFLAGS= ${LOCALBASE}/lib/libmpich.so ${LOCALBASE}/lib/libmpifort.so ${LOCALBASE}/lib/libmpi.so
PYTHON_USES= python
PYTHON_CMAKE_BOOL= WITH_PYTHON
PYTHON_BROKEN= fails to install into stage directory: https://github.com/dftbplus/dftbplus/issues/931
SOCKETS_DESC= Build with sockets library
SOCKETS_CMAKE_BOOL= WITH_SOCKETS
SOCKETS_BINARY_ALIAS= gcc=${CC}
.include <bsd.port.pre.mk>
.if ${GCC_DEFAULT} >= 10
# workaround for Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/CHARACTER(*)).
# in theory, this should set FCFLAGS, but the port does not conform
FFLAGS+= -fallow-argument-mismatch
.endif
.include <bsd.port.post.mk>
|
