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Sun, 30 Oct 2022 17:14:28 GMT (envelope-from git) Date: Sun, 30 Oct 2022 17:14:28 GMT Message-Id: <202210301714.29UHESSk068230@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: 8221bc47a568 - main - science/feff10: New port: Ab initio scattering calculations of X-ray absorption fine structure List-Id: Commit messages for all branches of the ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-all List-Help: List-Post: List-Subscribe: List-Unsubscribe: Sender: owner-dev-commits-ports-all@freebsd.org X-BeenThere: dev-commits-ports-all@freebsd.org 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: 8221bc47a5687090d9b8298241f6930d752bc808 Auto-Submitted: auto-generated ARC-Message-Signature: i=1; a=rsa-sha256; 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mx1.freebsd.org; none X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=8221bc47a5687090d9b8298241f6930d752bc808 commit 8221bc47a5687090d9b8298241f6930d752bc808 Author: Yuri Victorovich AuthorDate: 2022-10-30 17:13:51 +0000 Commit: Yuri Victorovich CommitDate: 2022-10-30 17:13:51 +0000 science/feff10: New port: Ab initio scattering calculations of X-ray absorption fine structure --- science/Makefile | 1 + science/feff10/Makefile | 43 +++++++++++++++++++++++++++++++++++++++++++ science/feff10/distinfo | 3 +++ science/feff10/pkg-descr | 5 +++++ science/feff10/pkg-plist | 29 +++++++++++++++++++++++++++++ 5 files changed, 81 insertions(+) diff --git a/science/Makefile b/science/Makefile index 78747dccd980..f27b0eee9581 100644 --- a/science/Makefile +++ b/science/Makefile @@ -89,6 +89,7 @@ SUBDIR += fastcap SUBDIR += fasthenry SUBDIR += fastjet + SUBDIR += feff10 SUBDIR += fisicalab SUBDIR += fleur SUBDIR += frontistr diff --git a/science/feff10/Makefile b/science/feff10/Makefile new file mode 100644 index 000000000000..437d78e3f333 --- /dev/null +++ b/science/feff10/Makefile @@ -0,0 +1,43 @@ +PORTNAME= feff10 +DISTVERSIONPREFIX= v +DISTVERSION= 10.0.0-16 +DISTVERSIONSUFFIX= -gaa99129 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Ab initio scattering calculations of X-ray absorption fine structure +WWW= https://times-software.github.io/feff10/ + +LICENSE= FEFF10 +LICENSE_NAME= FEFF10 +LICENSE_FILE= ${WRKSRC}/../LICENSE +LICENSE_PERMS= auto-accept dist-mirror pkg-mirror + +BUILD_DEPENDS= bash:shells/bash +RUN_DEPENDS= bash:shells/bash + +USES= fortran gmake python:run shebangfix + +USE_GITHUB= yes +GH_ACCOUNT= times-software + +WRKSRC_SUBDIR= src + +SHEBANG_GLOB= *.script + +FFLAGS+= -ffree-line-length-512 -fallow-argument-mismatch + +MAKE_ARGS= FLAGS="${FFLAGS}" + +BINARY_ALIAS= make=${GMAKE} ifort=${FC} + +do-install: + for f in ${WRKSRC}/../bin/Seq/*; do \ + if readelf -V $${f} > /dev/null 2>&1; then \ + ${INSTALL_PROGRAM} $${f} ${STAGEDIR}${PREFIX}/bin; \ + else \ + ${INSTALL_SCRIPT} $${f} ${STAGEDIR}${PREFIX}/bin; \ + fi \ + done + +.include diff --git a/science/feff10/distinfo b/science/feff10/distinfo new file mode 100644 index 000000000000..f483dc2392d9 --- /dev/null +++ b/science/feff10/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1667067879 +SHA256 (times-software-feff10-v10.0.0-16-gaa99129_GH0.tar.gz) = ff9dd7d4551b83c0cba9a50431f245125aeabc2b39077d2661dbac31fd6dceb0 +SIZE (times-software-feff10-v10.0.0-16-gaa99129_GH0.tar.gz) = 50008182 diff --git a/science/feff10/pkg-descr b/science/feff10/pkg-descr new file mode 100644 index 000000000000..7490680b5545 --- /dev/null +++ b/science/feff10/pkg-descr @@ -0,0 +1,5 @@ +FEFF is an automated program for ab initio multiple scattering calculations of +X-ray Absorption Fine Structure (XAFS), X-ray Absorption Near-Edge Structure +(XANES) and various other spectra for clusters of atoms. The code yields +scattering amplitudes and phases used in many modern XAFS analysis codes, as +well as various other properties. diff --git a/science/feff10/pkg-plist b/science/feff10/pkg-plist new file mode 100644 index 000000000000..6881b12ec043 --- /dev/null +++ b/science/feff10/pkg-plist @@ -0,0 +1,29 @@ +bin/ai2bdf.script +bin/atomic +bin/compton +bin/crpa +bin/dmdw +bin/dym2cif.script +bin/dym2feffinp +bin/dynG2dym.script +bin/eels +bin/fchk2dym.script +bin/ff2x +bin/fms +bin/fullspectrum +bin/genfmt +bin/ldos +bin/mk_vasp_cmp.script +bin/mkgtr +bin/nwchem2dym.script +bin/opconsat +bin/path +bin/pot +bin/rdinp +bin/rhorrp +bin/rixs +bin/screen +bin/sfconv +bin/vasp2dym.script +bin/vasp_fd_dym.script +bin/xsph