svn commit: r485564 - in head/science: . quantum-espresso-pseudopotentials quantum-espresso-pseudopotentials/files
Yuri Victorovich
yuri at FreeBSD.org
Wed Nov 21 22:34:47 UTC 2018
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 at 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/
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