Date: Sun, 21 Oct 2018 17:56:11 +0000 (UTC) From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r482718 - in head/science: . erkale erkale/files Message-ID: <201810211756.w9LHuB5E078821@repo.freebsd.org>
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Author: yuri Date: Sun Oct 21 17:56:11 2018 New Revision: 482718 URL: https://svnweb.freebsd.org/changeset/ports/482718 Log: New port: science/erkale: Quantum chemistry program to solve the electronic structure of atoms Added: head/science/erkale/ head/science/erkale/Makefile (contents, props changed) head/science/erkale/distinfo (contents, props changed) head/science/erkale/files/ head/science/erkale/files/patch-CMakeLists.txt (contents, props changed) head/science/erkale/pkg-descr (contents, props changed) head/science/erkale/pkg-plist (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Sun Oct 21 17:52:35 2018 (r482717) +++ head/science/Makefile Sun Oct 21 17:56:11 2018 (r482718) @@ -68,6 +68,7 @@ SUBDIR += elk SUBDIR += epte SUBDIR += erd + SUBDIR += erkale SUBDIR += fastcap SUBDIR += fasthenry SUBDIR += fisicalab Added: head/science/erkale/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/erkale/Makefile Sun Oct 21 17:56:11 2018 (r482718) @@ -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> Added: head/science/erkale/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/erkale/distinfo Sun Oct 21 17:56:11 2018 (r482718) @@ -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 Added: head/science/erkale/files/patch-CMakeLists.txt ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/erkale/files/patch-CMakeLists.txt Sun Oct 21 17:56:11 2018 (r482718) @@ -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) Added: head/science/erkale/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/erkale/pkg-descr Sun Oct 21 17:56:11 2018 (r482718) @@ -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 Added: head/science/erkale/pkg-plist ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/erkale/pkg-plist Sun Oct 21 17:56:11 2018 (r482718) @@ -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
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