Date: Sat, 11 Sep 2021 09:25:48 GMT From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org Subject: git: 94d91d836101 - main - science/helfem: New port: Finite element methods for electronic structure calculations Message-ID: <202109110925.18B9PmXC084078@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=94d91d836101c1736238f4341b4f7a107d1f70c8 commit 94d91d836101c1736238f4341b4f7a107d1f70c8 Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2021-09-11 09:24:14 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2021-09-11 09:24:45 +0000 science/helfem: New port: Finite element methods for electronic structure calculations --- science/Makefile | 1 + science/helfem/Makefile | 26 ++++++++++++++++++++++++++ science/helfem/distinfo | 3 +++ science/helfem/pkg-descr | 7 +++++++ science/helfem/pkg-plist | 16 ++++++++++++++++ 5 files changed, 53 insertions(+) diff --git a/science/Makefile b/science/Makefile index 9cbe4c3e8c10..ce30460b050e 100644 --- a/science/Makefile +++ b/science/Makefile @@ -104,6 +104,7 @@ SUBDIR += hdf5 SUBDIR += hdf5-18 SUBDIR += healpix + SUBDIR += helfem SUBDIR += hepmc3 SUBDIR += highfive SUBDIR += hypre diff --git a/science/helfem/Makefile b/science/helfem/Makefile new file mode 100644 index 000000000000..211a0022a6cd --- /dev/null +++ b/science/helfem/Makefile @@ -0,0 +1,26 @@ +PORTNAME= helfem +DISTVERSION= g20210807 +CATEGORIES= science # chemistry + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Finite element methods for electronic structure calculations + +LICENSE= GPLv2 +LICENSE_FILE= ${WRKSRC}/COPYING + +LIB_DEPENDS= libarmadillo.so:math/armadillo \ + libgsl.so:math/gsl \ + libhdf5_cpp.so:science/hdf5 \ + libsz.so:science/szip \ + libxc.so:science/libxc + +USES= cmake fortran + +USE_GITHUB= yes +GH_ACCOUNT= susilehtola +GH_PROJECT= HelFEM +GH_TAGNAME= b6d8c11 + +CMAKE_ON= HELFEM_FIND_DEPS # BUILD_SHARED_LIBS is broken, see https://github.com/susilehtola/HelFEM/issues/5 + +.include <bsd.port.mk> diff --git a/science/helfem/distinfo b/science/helfem/distinfo new file mode 100644 index 000000000000..be7d72dabd75 --- /dev/null +++ b/science/helfem/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1631350867 +SHA256 (susilehtola-HelFEM-g20210807-b6d8c11_GH0.tar.gz) = 76b96ca133ddc59fdce8509b10165027990d7165c66345c1cdb34a32c7ca95b4 +SIZE (susilehtola-HelFEM-g20210807-b6d8c11_GH0.tar.gz) = 1020761 diff --git a/science/helfem/pkg-descr b/science/helfem/pkg-descr new file mode 100644 index 000000000000..85e68f749413 --- /dev/null +++ b/science/helfem/pkg-descr @@ -0,0 +1,7 @@ +HelFEM is a suite of programs for finite element calculations on atoms and +diatomic molecules at the Hartree-Fock or density-functional levels of theory. +Hundreds of functionals at the local spin density approximation (LDA), +generalized gradient approximation (GGA), and meta-GGA levels of theory are +supported. + +WWW: https://github.com/susilehtola/HelFEM diff --git a/science/helfem/pkg-plist b/science/helfem/pkg-plist new file mode 100644 index 000000000000..fa1a1c370223 --- /dev/null +++ b/science/helfem/pkg-plist @@ -0,0 +1,16 @@ +bin/atomic +bin/diatomic +bin/diatomic_cbasis +bin/diatomic_cpl +bin/gensap +bin/libhelfem-common.a +bin/liblegendre.a +include/helfem.h +include/helfem/GaussianNucleus.h +include/helfem/HollowNucleus.h +include/helfem/ModelPotential.h +include/helfem/PointNucleus.h +include/helfem/PolynomialBasis.h +include/helfem/RadialBasis.h +include/helfem/SphericalNucleus.h +lib/libhelfem.a
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