4 files changed, 1481 insertions, 0 deletions

diff --git a/science/nwchem-data/Makefile b/science/nwchem-data/Makefile
new file mode 100644
index 000000000000..55e6bb244835
--- /dev/null
+++ b/science/nwchem-data/Makefile
@@ -0,0 +1,35 @@
+# $FreeBSD$
+
+PORTNAME=	nwchem-data
+PORTVERSION=	6.8.1.20190125
+CATEGORIES=	science
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	Data for NWChem, the computational chemistry software
+
+LICENSE=	ECL20
+LICENSE_NAME=	Educational Community License (ECL) 2.0
+LICENSE_FILE=	${WRKSRC}/../LICENSE.TXT
+LICENSE_PERMS=	dist-mirror dist-sell pkg-mirror pkg-sell auto-accept
+
+USE_GITHUB=	yes
+GH_ACCOUNT=	nwchemgit
+GH_PROJECT=	nwchem
+GH_TAGNAME=	master-oct22_2018-71-g3d310890e
+
+WRKSRC_SUBDIR=	src
+
+DATADIR=	${PREFIX}/share/nwchem
+
+NO_BUILD=	yes
+NO_ARCH=	yes
+
+do-install:
+	cd ${WRKSRC}/basis && ${COPYTREE_SHARE} libraries ${STAGEDIR}${DATADIR}
+	cd ${WRKSRC} && ${COPYTREE_SHARE} data ${STAGEDIR}${DATADIR}
+	@${MKDIR} ${STAGEDIR}${DATADIR}/libraryps
+.for d in development_psps HGH_LDA library1 library2 ofpw_default paw_default pspw_default pspw_new pspw_old Spin_Orbit TETER TM
+	cd ${WRKSRC}/nwpw/libraryps && ${COPYTREE_SHARE} ${d} ${STAGEDIR}${DATADIR}/libraryps/
+.endfor
+
+.include <bsd.port.mk>
diff --git a/science/nwchem-data/distinfo b/science/nwchem-data/distinfo
new file mode 100644
index 000000000000..54185199d25c
--- /dev/null
+++ b/science/nwchem-data/distinfo
@@ -0,0 +1,3 @@
+TIMESTAMP = 1548536801
+SHA256 (nwchemgit-nwchem-6.8.1.20190125-master-oct22_2018-71-g3d310890e_GH0.tar.gz) = 4788bd10cbbddb31c681bbfcb4a73df0b04aa3abc8182a61e0da6686d51add0e
+SIZE (nwchemgit-nwchem-6.8.1.20190125-master-oct22_2018-71-g3d310890e_GH0.tar.gz) = 166947105
diff --git a/science/nwchem-data/pkg-descr b/science/nwchem-data/pkg-descr
new file mode 100644
index 000000000000..3812fe5308e1
--- /dev/null
+++ b/science/nwchem-data/pkg-descr
@@ -0,0 +1,6 @@
+The data package for NWChem, the quantum chemistry software.
+
+Data contains basis sets descriptions, pseudopotentials, various related
+data libraries needed for NWChem operation.
+
+WWW: http://www.nwchem-sw.org/index.php/Main_Page
diff --git a/science/nwchem-data/pkg-plist b/science/nwchem-data/pkg-plist
new file mode 100644
index 000000000000..898cd42c8319
--- /dev/null
+++ b/science/nwchem-data/pkg-plist
@@ -0,0 +1,1437 @@
+%%DATADIR%%/data/amber_q/ABE.frg
+%%DATADIR%%/data/amber_q/BNZ.frg
+%%DATADIR%%/data/amber_q/BTH.frg
+%%DATADIR%%/data/amber_q/BTH.sgm
+%%DATADIR%%/data/amber_q/BTO.frg
+%%DATADIR%%/data/amber_q/BTO.sgm
+%%DATADIR%%/data/amber_q/BUT.frg
+%%DATADIR%%/data/amber_q/BUT.sgm
+%%DATADIR%%/data/amber_q/CA.frg
+%%DATADIR%%/data/amber_q/CTR.frg
+%%DATADIR%%/data/amber_q/Ca.sgm
+%%DATADIR%%/data/amber_q/DTT.frg
+%%DATADIR%%/data/amber_q/EAM.frg
+%%DATADIR%%/data/amber_q/FUC.sgm
+%%DATADIR%%/data/amber_q/G31.frg
+%%DATADIR%%/data/amber_q/G61.frg
+%%DATADIR%%/data/amber_q/G64.frg
+%%DATADIR%%/data/amber_q/GA1.frg
+%%DATADIR%%/data/amber_q/GA2.frg
+%%DATADIR%%/data/amber_q/GA3.frg
+%%DATADIR%%/data/amber_q/GA3.sgm
+%%DATADIR%%/data/amber_q/GAL.frg
+%%DATADIR%%/data/amber_q/GAO.frg
+%%DATADIR%%/data/amber_q/GC1.frg
+%%DATADIR%%/data/amber_q/GC2.frg
+%%DATADIR%%/data/amber_q/GC2.sgm
+%%DATADIR%%/data/amber_q/GC3.sgm
+%%DATADIR%%/data/amber_q/GCN.frg
+%%DATADIR%%/data/amber_q/GDP.frg
+%%DATADIR%%/data/amber_q/GL1.frg
+%%DATADIR%%/data/amber_q/GL2.frg
+%%DATADIR%%/data/amber_q/GL3.frg
+%%DATADIR%%/data/amber_q/GL4.frg
+%%DATADIR%%/data/amber_q/GL4.sgm
+%%DATADIR%%/data/amber_q/GL5.frg
+%%DATADIR%%/data/amber_q/GL5.sgm
+%%DATADIR%%/data/amber_q/GL6.frg
+%%DATADIR%%/data/amber_q/GL6.sgm
+%%DATADIR%%/data/amber_q/GL7.frg
+%%DATADIR%%/data/amber_q/GL7.sgm
+%%DATADIR%%/data/amber_q/GL8.sgm
+%%DATADIR%%/data/amber_q/GLT.sgm
+%%DATADIR%%/data/amber_q/GNP.frg
+%%DATADIR%%/data/amber_q/GTL.sgm
+%%DATADIR%%/data/amber_q/GTP.frg
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+%%DATADIR%%/data/amber_q/HDH.sgm
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+%%DATADIR%%/data/amber_q/HDO.sgm
+%%DATADIR%%/data/amber_q/HED.sgm
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+%%DATADIR%%/data/amber_q/HP3.frg
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+%%DATADIR%%/data/amber_q/lps_Pa/RH2.sgm
+%%DATADIR%%/data/amber_q/lps_ec/BU1.frg
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