diff options
| author | Yuri Victorovich <yuri@FreeBSD.org> | 2018-11-21 22:34:45 +0000 |
|---|---|---|
| committer | Yuri Victorovich <yuri@FreeBSD.org> | 2018-11-21 22:34:45 +0000 |
| commit | 809de18e9d70f9bd7aab2ad717356af012f34585 (patch) | |
| tree | 0b6ea275833836044f5c3071eafee6bb44e9de05 /science/quantum-espresso-pseudopotentials | |
| parent | 3be675e8e41f6d537667872461ad2613b8faeabe (diff) | |
| download | ports-809de18e9d70f9bd7aab2ad717356af012f34585.tar.gz ports-809de18e9d70f9bd7aab2ad717356af012f34585.zip | |
New port: science/quantum-espresso-pseudopotentials: Pseudopotentials for use with Quantum Espresso
Notes
Notes:
svn path=/head/; revision=485564
Diffstat (limited to 'science/quantum-espresso-pseudopotentials')
5 files changed, 74 insertions, 0 deletions
diff --git a/science/quantum-espresso-pseudopotentials/Makefile b/science/quantum-espresso-pseudopotentials/Makefile new file mode 100644 index 000000000000..fb7653ff4b4b --- /dev/null +++ b/science/quantum-espresso-pseudopotentials/Makefile @@ -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> diff --git a/science/quantum-espresso-pseudopotentials/distinfo b/science/quantum-espresso-pseudopotentials/distinfo new file mode 100644 index 000000000000..d48c8d9a6c06 --- /dev/null +++ b/science/quantum-espresso-pseudopotentials/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1542825686 +SHA256 (dalcorso-pslibrary-g20180406-9dd5cf7_GH0.tar.gz) = 2c1d1f4a42511e86b10518b9061c6e4fc71fbd4c4c77b42eef3cfd2504d65124 +SIZE (dalcorso-pslibrary-g20180406-9dd5cf7_GH0.tar.gz) = 201444 diff --git a/science/quantum-espresso-pseudopotentials/files/patch-make__ps b/science/quantum-espresso-pseudopotentials/files/patch-make__ps new file mode 100644 index 000000000000..17e2cd1c8caf --- /dev/null +++ b/science/quantum-espresso-pseudopotentials/files/patch-make__ps @@ -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 diff --git a/science/quantum-espresso-pseudopotentials/files/patch-make__test b/science/quantum-espresso-pseudopotentials/files/patch-make__test new file mode 100644 index 000000000000..5ba08c2db777 --- /dev/null +++ b/science/quantum-espresso-pseudopotentials/files/patch-make__test @@ -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 diff --git a/science/quantum-espresso-pseudopotentials/pkg-descr b/science/quantum-espresso-pseudopotentials/pkg-descr new file mode 100644 index 000000000000..31fb29844afb --- /dev/null +++ b/science/quantum-espresso-pseudopotentials/pkg-descr @@ -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/ |