Date: Wed, 21 Nov 2018 22:34:45 +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: r485564 - in head/science: . quantum-espresso-pseudopotentials quantum-espresso-pseudopotentials/files Message-ID: <201811212234.wALMYjqI023298@repo.freebsd.org>
next in thread | raw e-mail | index | archive | help
Author: yuri Date: Wed Nov 21 22:34:45 2018 New Revision: 485564 URL: https://svnweb.freebsd.org/changeset/ports/485564 Log: New port: science/quantum-espresso-pseudopotentials: Pseudopotentials for use with Quantum Espresso Added: head/science/quantum-espresso-pseudopotentials/ head/science/quantum-espresso-pseudopotentials/Makefile (contents, props changed) head/science/quantum-espresso-pseudopotentials/distinfo (contents, props changed) head/science/quantum-espresso-pseudopotentials/files/ head/science/quantum-espresso-pseudopotentials/files/patch-make__ps (contents, props changed) head/science/quantum-espresso-pseudopotentials/files/patch-make__test (contents, props changed) head/science/quantum-espresso-pseudopotentials/pkg-descr (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Wed Nov 21 22:11:51 2018 (r485563) +++ head/science/Makefile Wed Nov 21 22:34:45 2018 (r485564) @@ -264,6 +264,7 @@ SUBDIR += qmcpack SUBDIR += qtresistors SUBDIR += quantum-espresso + SUBDIR += quantum-espresso-pseudopotentials SUBDIR += qwalk SUBDIR += rdkit SUBDIR += rmf Added: head/science/quantum-espresso-pseudopotentials/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/quantum-espresso-pseudopotentials/Makefile Wed Nov 21 22:34:45 2018 (r485564) @@ -0,0 +1,40 @@ +# $FreeBSD$ + +PORTNAME= quantum-espresso-pseudopotentials +DISTVERSION= g20180406 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Pseudopotentials for use with Quantum Espresso + +LICENSE= GPLv2 +LICENSE_FILE= ${WRKSRC}/License + +BUILD_DEPENDS= quantum-espresso>0:science/quantum-espresso \ + bash:shells/bash +RUN_DEPENDS= quantum-espresso>0:science/quantum-espresso + +USES= shebangfix +SHEBANG_GLOB= *.job make_* +SHEBANG_FILES= QE_path clean clean_all +USE_GITHUB= yes +GH_ACCOUNT= dalcorso +GH_PROJECT= pslibrary +GH_TAGNAME= 9dd5cf7 + +NO_ARCH= yes + +DATADIR= ${PREFIX}/share/quantum-espresso +PORTDATA= * + +post-patch: + @${REINPLACE_CMD} 's|/path_to_quantum_espresso/|${LOCALBASE}|' ${WRKSRC}/QE_path + +do-build: + @cd ${WRKSRC} && ./make_all_ps + +do-install: + ${MKDIR} ${STAGEDIR}${DATADIR} + ${FIND} ${WRKSRC} -name "*.UPF" -and -exec ${INSTALL_DATA} {} ${STAGEDIR}${DATADIR} \; + +.include <bsd.port.mk> Added: head/science/quantum-espresso-pseudopotentials/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/quantum-espresso-pseudopotentials/distinfo Wed Nov 21 22:34:45 2018 (r485564) @@ -0,0 +1,3 @@ +TIMESTAMP = 1542825686 +SHA256 (dalcorso-pslibrary-g20180406-9dd5cf7_GH0.tar.gz) = 2c1d1f4a42511e86b10518b9061c6e4fc71fbd4c4c77b42eef3cfd2504d65124 +SIZE (dalcorso-pslibrary-g20180406-9dd5cf7_GH0.tar.gz) = 201444 Added: head/science/quantum-espresso-pseudopotentials/files/patch-make__ps ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/quantum-espresso-pseudopotentials/files/patch-make__ps Wed Nov 21 22:34:45 2018 (r485564) @@ -0,0 +1,11 @@ +--- make_ps.orig 2018-11-21 18:54:56 UTC ++++ make_ps +@@ -18,7 +18,7 @@ work=./WORK + # For QE < 5.0 + #. $PWDIR/example/environment_variables + # +-. $PWDIR/environment_variables ++#. $PWDIR/environment_variables + BIN_DIR=$PWDIR/bin + + mkdir $work >& /dev/null Added: head/science/quantum-espresso-pseudopotentials/files/patch-make__test ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/quantum-espresso-pseudopotentials/files/patch-make__test Wed Nov 21 22:34:45 2018 (r485564) @@ -0,0 +1,11 @@ +--- make_test.orig 2018-11-21 18:55:35 UTC ++++ make_test +@@ -18,7 +18,7 @@ work=./TEST + # For QE < 5.0 + #. $PWDIR/example/environment_variables + # +-. $PWDIR/environment_variables ++#. $PWDIR/environment_variables + BIN_DIR=$PWDIR/bin + + mkdir $work >& /dev/null Added: head/science/quantum-espresso-pseudopotentials/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/quantum-espresso-pseudopotentials/pkg-descr Wed Nov 21 22:34:45 2018 (r485564) @@ -0,0 +1,9 @@ +quantum-espresso-pseudopotentials contains pseudopotentials that are +normally needed in order to run quantum chemistry computations in +the Quantum Espresso suite. + +Quantum Espresso is an integrated suite of open-source computer codes +for electronic-structure calculations and materials modeling at the nanoscale. +It is based on density-functional theory, plane waves, and pseudopotentials. + +WWW: https://www.quantum-espresso.org/
Want to link to this message? Use this URL: <https://mail-archive.FreeBSD.org/cgi/mid.cgi?201811212234.wALMYjqI023298>