blob: bb998163348719671170d3295c15ccdfb74b0e8f (
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
|
PORTNAME= quantum-espresso
DISTVERSIONPREFIX= qe-
DISTVERSION= 7.3.1
PORTREVISION= 1
CATEGORIES= science
MAINTAINER= yuri@FreeBSD.org
COMMENT= Package for research in electronic structure, simulation, optimization
WWW= https://www.quantum-espresso.org/
LICENSE= GPLv2
LICENSE_FILE= ${WRKSRC}/License
BROKEN_armv6= fails to build: gfortran8: error: iotk_base_tmp.f90: No such file or directory
BROKEN_armv7= fails to build: gfortran8: error: iotk_base_tmp.f90: No such file or directory
BUILD_DEPENDS= fox-xml>0:textproc/fox-xml \
bash:shells/bash
LIB_DEPENDS= libblas.so:math/blas \
libfftw3.so:math/fftw3 \
liblapack.so:math/lapack \
libopenblas.so:math/openblas
USES= cmake fortran python shebangfix
GNU_CONFIGURE= yes
USE_GITHUB= yes
GH_ACCOUNT= QEF
GH_PROJECT= q-e
GH_TUPLE= anharmonic:d3q:87685245bc5bc14f226fc18e5126305501b368e8:anharmonic_d3q/external/d3q \
pietrodelugas:fox:3453648e6837658b747b895bb7bef4b1ed2eac40:pietrodelugas_fox/external/fox \
Reference-LAPACK:lapack:12d825396fcef1e0a1b27be9f119f9e554621e55:Reference_LAPACK_lapack/external/lapack \
libmbd:libmbd:82005cbb65bdf5d32ca021848eec8f19da956a77:libmbd_libmbd/external/mbd \
QMCPACK:pw2qmcpack:f72ab25fa4ea755c1b4b230ae8074b47d5509c70:QMCPACK_pw2qmcpack/external/pw2qmcpack \
dceresoli:qe-gipaw:75b01b694c9ba4df55d294cacc27cf28591b2161:dceresoli_qe_gipaw/external/qe-gipaw \
wannier-developers:wannier90:1d6b187374a2d50b509e5e79e2cab01a79ff7ce1:wannier_developers_wannier90/external/wannier90
USE_GITLAB= nodefault
GL_TUPLE= max-centre/components:devicexlib:a6b89ef:devxlib/external/devxlib
SHEBANG_FILES= configure
SHEBANG_GLOB= *.sh *.py
#MAKE_ARGS= TOPDIR=${WRKSRC}
#BINARY_ALIAS= make=gmake cpp=/usr/local/bin/cpp${GCC_DEFAULT}
FFLAGS+= ${MPI_CFLAGS}
LDFLAGS+= ${LOCALBASE}/lib/gcc${GCC_DEFAULT}/libgfortran.so -lm \
${MPI_LIBS}
BINARY_ALIAS= git=false wget=false curl=false
OPTIONS_SINGLE= MPI
OPTIONS_SINGLE_MPI= MPICH OPENMPI
OPTIONS_DEFAULT= OPENMPI
MPICH_USES= mpi:mpich
OPENMPI_USES= mpi:openmpi
.include <bsd.port.pre.mk>
. if ${GCC_DEFAULT} >= 10
FFLAGS+= -fallow-argument-mismatch # workaround for https://github.com/QEF/q-e/issues/34
. endif
post-extract:
@${RM} \
${WRKSRC}/archive/lapack-3.6.1.tgz \
${WRKSRC}/PP/src/bgw2pw.f90.orig
@cd ${WRKSRC} && ${MKDIR} FoX && ${LN} -s ${LOCALBASE}/include FoX/finclude
post-install:
# remove wannier90 binaries that come from the bundled wannier90 package (reported to the upstream vie e-mail on 2024-03-11)
.for p in wannier90.x postw90.x w90chk2chk.x
${RM} ${STAGEDIR}${PREFIX}/bin/${p}
.endfor
# strip binaries
@${STRIP_CMD} ${STAGEDIR}${PREFIX}/bin/*.x
do-test:
cd ${WRKSRC}/test-suite && ${GMAKE} run-tests
run-examples: build
.for c in PP PW PWCOND PHonon
@cd ${WRKSRC}/$c/examples && PREFIX=${STAGEDIR}${PREFIX} ./run_all_examples
.endfor
.include <bsd.port.post.mk>
|
