New port: science/erkale: Quantum chemistry program to solve the electronic structure of atoms

svn path=/head/; revision=482718

science/Makefile

@@ -68,6 +68,7 @@
     SUBDIR += elk
     SUBDIR += epte
     SUBDIR += erd
+    SUBDIR += erkale
     SUBDIR += fastcap
     SUBDIR += fasthenry
     SUBDIR += fisicalab

science/erkale/Makefile

@@ -0,0 +1,39 @@
+# $FreeBSD$
+
+PORTNAME=	erkale
+DISTVERSION=	g20181009
+CATEGORIES=	science
+DIST_SUBDIR=	${PORTNAME}${PKGNAMESUFFIX}
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	Quantum chemistry program to solve the electronic structure of atoms
+
+LICENSE=	GPLv2
+LICENSE_FILE=	${WRKSRC}/COPYING
+
+BUILD_DEPENDS=	armadillo>0:math/armadillo
+LIB_DEPENDS=	libderiv.so:science/libint \
+		libgsl.so:math/gsl \
+		libhdf5.so:science/hdf5 \
+		libint.so:science/libint \
+		libopenblas.so:math/openblas \
+		libsz.so:science/szip \
+		libxc.so:science/libxc
+
+USES=		cmake:outsource,noninja fortran localbase:ldflags pkgconfig
+USE_GITHUB=	yes
+GH_ACCOUNT=	susilehtola
+GH_TAGNAME=	f1e1ebc
+USE_LDCONFIG=	yes
+
+TEST_TARGET=	test # some tests fail: https://github.com/susilehtola/erkale/issues/29
+
+CMAKE_ARGS=	-DLAPACK_LIBRARIES=-lopenblas -DBLAS_LIBRARIES=-lopenblasp
+CMAKE_ON=	BUILD_SHARED_LIBS
+
+OPTIONS_DEFINE=		OPENMP
+
+OPENMP_CMAKE_BOOL=	USE_OPENMP
+OPENMP_BROKEN=		cmake can't fine OpenMP, see https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=223678
+
+.include <bsd.port.mk>

science/erkale/distinfo

@@ -0,0 +1,3 @@
+TIMESTAMP = 1540094810
+SHA256 (erkale/susilehtola-erkale-g20181009-f1e1ebc_GH0.tar.gz) = 4d4eafae933c61e98326a94fa99de060ab2b7929390adb16e5d7fef874a44857
+SIZE (erkale/susilehtola-erkale-g20181009-f1e1ebc_GH0.tar.gz) = 33623728

science/erkale/files/patch-CMakeLists.txt

@@ -0,0 +1,12 @@
+--- CMakeLists.txt.orig	2018-10-21 07:13:35 UTC
++++ CMakeLists.txt
+@@ -20,6 +20,9 @@ set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SO
+ set(libint_DIR ${CMAKE_CURRENT_SOURCE_DIR}/config)
+ set(Armadillo_DIR ${CMAKE_CURRENT_SOURCE_DIR}/config)
+ 
++# fix wrapper_xx problem
++add_definitions(-DARMA_DONT_USE_WRAPPER)
++
+ # System default basis set repository (need not exist)
+ option(ERKALE_SYSTEM_LIBRARY "System default basis set repository (need not exist)" OFF)
+ if(ERKALE_SYSTEM_LIBRARY)

science/erkale/pkg-descr

@@ -0,0 +1,10 @@
+ERKALE is a quantum chemistry program used to solve the electronic structure of
+atoms, molecules and molecular clusters. It was originally developed at the
+University of Helsinki for the computation of x-ray properties, such as
+ground-state electron momentum densities and Compton profiles, and core (x-ray
+absorption and x-ray Raman scattering) and valence electron excitation spectra
+of atoms and molecules. Subsequently, it has gained unique functionalities for
+basis set development as well as self-interaction corrected density-functional
+theory calculations.
+
+WWW: https://github.com/susilehtola/erkale

science/erkale/pkg-plist

@@ -0,0 +1,91 @@
+bin/erkale
+bin/erkale_adf_emd
+bin/erkale_bastool
+bin/erkale_casida
+bin/erkale_copt
+bin/erkale_copt_plateau
+bin/erkale_cube
+bin/erkale_emd
+bin/erkale_fchkpt
+bin/erkale_geom
+bin/erkale_loc
+bin/erkale_pop
+bin/erkale_slaterfit
+bin/erkale_xrs
+include/erkale/bader.h
+include/erkale/badergrid.h
+include/erkale/basis.h
+include/erkale/basislibrary.h
+include/erkale/boys.h
+include/erkale/broyden.h
+include/erkale/casida/casida.h
+include/erkale/casida/casida_grid.h
+include/erkale/chebyshev.h
+include/erkale/checkpoint.h
+include/erkale/completeness/completeness_profile.h
+include/erkale/completeness/optimize_completeness.h
+include/erkale/density_fitting.h
+include/erkale/dftfuncs.h
+include/erkale/dftgrid.h
+include/erkale/diis.h
+include/erkale/elements.h
+include/erkale/emd/emd.h
+include/erkale/emd/emd_gto.h
+include/erkale/emd/emd_similarity.h
+include/erkale/emd/emd_sto.h
+include/erkale/emd/emdcube.h
+include/erkale/emd/gto_fourier.h
+include/erkale/emd/spherical_expansion.h
+include/erkale/eri_digest.h
+include/erkale/erichol.h
+include/erkale/erifit.h
+include/erkale/eriscreen.h
+include/erkale/eritable.h
+include/erkale/eriworker.h
+include/erkale/external/fchkpt_tools.h
+include/erkale/external/storage.h
+include/erkale/find_molecules.h
+include/erkale/gaunt.h
+include/erkale/gdm.h
+include/erkale/global.h
+include/erkale/guess.h
+include/erkale/hirshfeld.h
+include/erkale/hirshfeldi.h
+include/erkale/integrals.h
+include/erkale/lbfgs.h
+include/erkale/lebedev.h
+include/erkale/linalg.h
+include/erkale/lmgrid.h
+include/erkale/lobatto.h
+include/erkale/localization.h
+include/erkale/mathf.h
+include/erkale/obara-saika.h
+include/erkale/properties.h
+include/erkale/pzstability.h
+include/erkale/scf.h
+include/erkale/settings.h
+include/erkale/slaterfit/form_exponents.h
+include/erkale/slaterfit/solve_coefficients.h
+include/erkale/solidharmonics.h
+include/erkale/spherical_harmonics.h
+include/erkale/stockholder.h
+include/erkale/stringutil.h
+include/erkale/tempered.h
+include/erkale/timer.h
+include/erkale/trrh.h
+include/erkale/unitary.h
+include/erkale/xrs/bfprod.h
+include/erkale/xrs/fourierprod.h
+include/erkale/xrs/lmtrans.h
+include/erkale/xrs/momentum_series.h
+include/erkale/xrs/xrsscf.h
+include/erkale/xyzutils.h
+include/erkale/zmatrix.h
+lib/liberkale.so
+lib/liberkale.so.0.1.0
+lib/liberkale_cmp.so
+lib/liberkale_cmp.so.0.1.0
+lib/liberkale_emd.so
+lib/liberkale_emd.so.0.1.0
+lib/liberkale_xrs.so
+lib/liberkale_xrs.so.0.1.0