New port: science/bagel: Brilliantly Advanced General Electronic-structure Library

6 files changed, 137 insertions, 0 deletions

diff --git a/science/Makefile b/science/Makefile
index 2644cad29972..86d71e024f21 100644
--- a/science/Makefile
+++ b/science/Makefile
@@ -29,6 +29,7 @@
     SUBDIR += atom
     SUBDIR += atompaw
     SUBDIR += avogadro
+    SUBDIR += bagel
     SUBDIR += bddsolve
     SUBDIR += bft
     SUBDIR += bodr
diff --git a/science/bagel/Makefile b/science/bagel/Makefile
new file mode 100644
index 000000000000..64065a4cd3a3
--- /dev/null
+++ b/science/bagel/Makefile
@@ -0,0 +1,52 @@
+# $FreeBSD$
+
+PORTNAME=	bagel
+DISTVERSIONPREFIX=	v
+DISTVERSION=	1.1.2-21
+DISTVERSIONSUFFIX=	-g2a9472a50
+CATEGORIES=	science
+DIST_SUBDIR=	${PORTNAME}${PKGNAMESUFFIX}
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	Brilliantly Advanced General Electronic-structure Library
+
+LICENSE=	GPLv3
+LICENSE_FILE=	${WRKSRC}/COPYING
+
+BROKEN_i386=	error: static_assert failed "size_t is assumed to be the same size as unsigned long long"
+
+LIB_DEPENDS=	libboost_serialization.so:devel/boost-libs \
+		libcblas.so:math/cblas
+
+USES=		autoreconf fortran gmake libtool localbase python:build
+GNU_CONFIGURE=	yes
+CONFIGURE_ARGS=	--datarootdir=${DATADIR}
+USE_GITHUB=	yes
+GH_ACCOUNT=	nubakery
+USE_LDCONFIG=	yes
+
+OPTIONS_DEFINE=			MPI LIBXC SCALAPACK SMITH # SLATER (needs a separate lib)
+OPTIONS_DEFAULT=		MPI LIBXC SCALAPACK SMITH
+
+MPI_CONFIGURE_ON=		--with-mpi=openmpi
+MPI_CONFIGURE_OFF=		--with-mpi=no
+MPI_LIB_DEPENDS=		libmpicxx.so:net/mpich # openmpi option erroneously links to mpich (due to a name clash)
+
+LIBXC_DESC=			Build DFT with libxc
+LIBXC_CONFIGURE_WITH=		libxc
+LIBXC_LIB_DEPENDS=		libxc.so:science/libxc
+
+SCALAPACK_DESC=			Use ScaLapack library for parallelized linear algebra
+SCALAPACK_CONFIGURE_ENABLE=	libxc
+SCALAPACK_MAKE_ARGS=		EXTRA_LIBS="-lcblas"
+SCALAPACK_MAKE_ARGS_OFF=	EXTRA_LIBS="-lcblas -llapack -lblas" # -llapack -lblas are a replacement of libscalapack
+SCALAPACK_LIB_DEPENDS=		libscalapack.so:math/scalapack
+SCALAPACK_LIB_DEPENDS_OFF=	liblapack.so:math/lapack \
+				libblas.so:math/blas
+SCALAPACK_IMPLIES=		MPI
+
+SMITH_DESC=			Compile SMITH generated code
+SMITH_CONFIGURE_ENABLE=		smith
+SMITH_IMPLIES=			MPI
+
+.include <bsd.port.mk>
diff --git a/science/bagel/distinfo b/science/bagel/distinfo
new file mode 100644
index 000000000000..27b09027768f
--- /dev/null
+++ b/science/bagel/distinfo
@@ -0,0 +1,3 @@
+TIMESTAMP = 1537894347
+SHA256 (bagel/nubakery-bagel-v1.1.2-21-g2a9472a50_GH0.tar.gz) = 63829bd536de5d3e780eea84bc4e7d4b57bf21706509de3325db6697971dd084
+SIZE (bagel/nubakery-bagel-v1.1.2-21-g2a9472a50_GH0.tar.gz) = 41466284
diff --git a/science/bagel/files/patch-src_Makefile.am b/science/bagel/files/patch-src_Makefile.am
new file mode 100644
index 000000000000..8d68734ecea6
--- /dev/null
+++ b/science/bagel/files/patch-src_Makefile.am
@@ -0,0 +1,11 @@
+--- src/Makefile.am.orig	2018-09-25 05:30:51 UTC
++++ src/Makefile.am
+@@ -1,7 +1,7 @@
+ SUBDIRS = util molecule integral df opt grad pt2 wfn scf multi smith prop ci response asd mat1e basis
+ AM_CXXFLAGS=-I$(top_srcdir)
+ 
+-INTLIBS = opt/libbagel_opt.la multi/zcasscf/libbagel_zcasscf.la ci/zfci/libbagel_zfci.la ci/fci/libbagel_fci.la ci/ras/libbagel_ras.la response/libbagel_response.la scf/libbagel_scf.la multi/casscf/libbagel_casscf.la pt2/libbagel_pt2.la grad/libbagel_grad.la wfn/libbagel_wfn.la df/libbagel_df.la smith/libbagel_smith.la prop/libbagel_prop.la asd/libbagel_asd.la asd/dmrg/libbagel_asd_dmrg.la asd/orbital/libbagel_asd_orbital.la asd/dimer/libbagel_dimer.la asd/multisite/libbagel_multisite.la ci/ciutil/libbagel_ciutil.la mat1e/libbagel_mat1e.la integral/libbagel_integral.la molecule/libbagel_molecule.la util/io/libbagel_io.la util/libbagel_util.la util/parallel/libbagel_parallel.la util/math/libbagel_math.la util/input/libbagel_input.la
++INTLIBS = opt/libbagel_opt.la multi/zcasscf/libbagel_zcasscf.la ci/zfci/libbagel_zfci.la ci/fci/libbagel_fci.la ci/ras/libbagel_ras.la response/libbagel_response.la scf/libbagel_scf.la multi/casscf/libbagel_casscf.la pt2/libbagel_pt2.la grad/libbagel_grad.la wfn/libbagel_wfn.la df/libbagel_df.la smith/libbagel_smith.la prop/libbagel_prop.la asd/libbagel_asd.la asd/dmrg/libbagel_asd_dmrg.la asd/orbital/libbagel_asd_orbital.la asd/dimer/libbagel_dimer.la asd/multisite/libbagel_multisite.la ci/ciutil/libbagel_ciutil.la mat1e/libbagel_mat1e.la integral/libbagel_integral.la molecule/libbagel_molecule.la util/io/libbagel_io.la util/libbagel_util.la util/parallel/libbagel_parallel.la util/math/libbagel_math.la util/input/libbagel_input.la $(EXTRA_LIBS)
+ 
+ lib_LTLIBRARIES = libbagel.la
+ libbagel_la_SOURCES = run_bagel.cc static.cc
diff --git a/science/bagel/pkg-descr b/science/bagel/pkg-descr
new file mode 100644
index 000000000000..a52baed4079d
--- /dev/null
+++ b/science/bagel/pkg-descr
@@ -0,0 +1,7 @@
+BAGEL is a parallel electronic-structure program licensed under the GNU General
+Public License.
+
+BAGEL is intended for use by researchers performing quantum chemistry
+computations.
+
+WWW: https://nubakery.org/
diff --git a/science/bagel/pkg-plist b/science/bagel/pkg-plist
new file mode 100644
index 000000000000..c553d8cd4a5b
--- /dev/null
+++ b/science/bagel/pkg-plist
@@ -0,0 +1,63 @@
+bin/BAGEL
+include/bagel.h
+lib/libbagel.so
+lib/libbagel.so.0
+lib/libbagel.so.0.0.0
+%%DATADIR%%/3-21g.json
+%%DATADIR%%/6-31g.json
+%%DATADIR%%/ano-rcc.json
+%%DATADIR%%/aug-cc-pcv5z.json
+%%DATADIR%%/aug-cc-pcvdz-dk.json
+%%DATADIR%%/aug-cc-pcvdz.json
+%%DATADIR%%/aug-cc-pcvqz-dk.json
+%%DATADIR%%/aug-cc-pcvqz.json
+%%DATADIR%%/aug-cc-pcvtz-dk.json
+%%DATADIR%%/aug-cc-pcvtz.json
+%%DATADIR%%/aug-cc-pv5z.json
+%%DATADIR%%/aug-cc-pv6z.json
+%%DATADIR%%/aug-cc-pvdz.json
+%%DATADIR%%/aug-cc-pvqz.json
+%%DATADIR%%/aug-cc-pvtz.json
+%%DATADIR%%/aug-cc-pwcv5z.json
+%%DATADIR%%/aug-cc-pwcvdz.json
+%%DATADIR%%/aug-cc-pwcvqz.json
+%%DATADIR%%/aug-cc-pwcvtz.json
+%%DATADIR%%/cc-pcv5z.json
+%%DATADIR%%/cc-pcvdz.json
+%%DATADIR%%/cc-pcvqz.json
+%%DATADIR%%/cc-pcvtz.json
+%%DATADIR%%/cc-pv5z-jkfit.json
+%%DATADIR%%/cc-pv5z-ri.json
+%%DATADIR%%/cc-pv5z.json
+%%DATADIR%%/cc-pv6z.json
+%%DATADIR%%/cc-pvdz-dk.json
+%%DATADIR%%/cc-pvdz-jkfit.json
+%%DATADIR%%/cc-pvdz-ri.json
+%%DATADIR%%/cc-pvdz.json
+%%DATADIR%%/cc-pvqz-jkfit.json
+%%DATADIR%%/cc-pvqz-ri.json
+%%DATADIR%%/cc-pvqz.json
+%%DATADIR%%/cc-pvtz-dk.json
+%%DATADIR%%/cc-pvtz-jkfit.json
+%%DATADIR%%/cc-pvtz-ri.json
+%%DATADIR%%/cc-pvtz.json
+%%DATADIR%%/complete.json
+%%DATADIR%%/d-aug-cc-pv5z.json
+%%DATADIR%%/d-aug-cc-pvdz.json
+%%DATADIR%%/d-aug-cc-pvqz.json
+%%DATADIR%%/d-aug-cc-pvtz.json
+%%DATADIR%%/def2-SVP-2c-ecp.json
+%%DATADIR%%/def2-SVP-ecp.json
+%%DATADIR%%/ecp10mdf.json
+%%DATADIR%%/ecp28mdf.json
+%%DATADIR%%/ecp46mdf.json
+%%DATADIR%%/ecp60mdf.json
+%%DATADIR%%/ecp78mdf.json
+%%DATADIR%%/lanl2dz-ecp.json
+%%DATADIR%%/qzvpp-jkfit.json
+%%DATADIR%%/qzvpp.json
+%%DATADIR%%/sto-3g.json
+%%DATADIR%%/svp-jkfit.json
+%%DATADIR%%/svp.json
+%%DATADIR%%/tzvpp-jkfit.json
+%%DATADIR%%/tzvpp.json