From owner-dev-commits-ports-main@freebsd.org Sat Sep 11 09:25:49 2021 Return-Path: Delivered-To: dev-commits-ports-main@mailman.nyi.freebsd.org Received: from mx1.freebsd.org (mx1.freebsd.org [IPv6:2610:1c1:1:606c::19:1]) by mailman.nyi.freebsd.org (Postfix) with ESMTP id 0A78766E891; Sat, 11 Sep 2021 09:25:49 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from mxrelay.nyi.freebsd.org (mxrelay.nyi.freebsd.org [IPv6:2610:1c1:1:606c::19:3]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (4096 bits) server-digest SHA256 client-signature RSA-PSS (4096 bits) client-digest SHA256) (Client CN "mxrelay.nyi.freebsd.org", Issuer "R3" (verified OK)) by mx1.freebsd.org (Postfix) with ESMTPS id 4H66mX6Z2lz4jqj; Sat, 11 Sep 2021 09:25:48 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from gitrepo.freebsd.org (gitrepo.freebsd.org [IPv6:2610:1c1:1:6068::e6a:5]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (4096 bits) server-digest SHA256) (Client did not present a certificate) by mxrelay.nyi.freebsd.org (Postfix) with ESMTPS id BE60C1DE46; Sat, 11 Sep 2021 09:25:48 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from gitrepo.freebsd.org ([127.0.1.44]) by gitrepo.freebsd.org (8.16.1/8.16.1) with ESMTP id 18B9PmMZ084079; Sat, 11 Sep 2021 09:25:48 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.16.1/8.16.1/Submit) id 18B9PmXC084078; Sat, 11 Sep 2021 09:25:48 GMT (envelope-from git) Date: Sat, 11 Sep 2021 09:25:48 GMT Message-Id: <202109110925.18B9PmXC084078@gitrepo.freebsd.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org From: Yuri Victorovich Subject: git: 94d91d836101 - main - science/helfem: New port: Finite element methods for electronic structure calculations MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 8bit X-Git-Committer: yuri X-Git-Repository: ports X-Git-Refname: refs/heads/main X-Git-Reftype: branch X-Git-Commit: 94d91d836101c1736238f4341b4f7a107d1f70c8 Auto-Submitted: auto-generated X-BeenThere: dev-commits-ports-main@freebsd.org X-Mailman-Version: 2.1.34 Precedence: list List-Id: Commits to the main branch of the FreeBSD ports repository List-Unsubscribe: , List-Archive: List-Post: List-Help: List-Subscribe: , X-List-Received-Date: Sat, 11 Sep 2021 09:25:49 -0000 The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=94d91d836101c1736238f4341b4f7a107d1f70c8 commit 94d91d836101c1736238f4341b4f7a107d1f70c8 Author: Yuri Victorovich AuthorDate: 2021-09-11 09:24:14 +0000 Commit: Yuri Victorovich 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 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