New port: science/erkale-pseudopotentials: Pseudopotentials for Erkale, the quantum chemistry program

svn path=/head/; revision=490536
2024-10-18 19:49:40 +00:00 · 2019-01-17 09:42:53 +00:00 · 2019-01-17 09:42:53 +00:00 · f61a4ea522 · 2021-03-31 03:12:20 +00:00
commit f61a4ea522
parent 26eefa7fb5
5 changed files with 316 additions and 0 deletions
--- a/science/Makefile
+++ b/science/Makefile
@ -72,6 +72,7 @@
    SUBDIR += epte
    SUBDIR += erd
    SUBDIR += erkale
+    SUBDIR += erkale-pseudopotentials
    SUBDIR += esys-particle
    SUBDIR += fastcap
    SUBDIR += fasthenry
--- a/science/erkale-pseudopotentials/Makefile
+++ b/science/erkale-pseudopotentials/Makefile
@ -0,0 +1,26 @@
+# $FreeBSD$
+
+PORTNAME=	erkale-pseudopotentials
+DISTVERSION=	g20190114
+CATEGORIES=	science
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	Pseudopotentials for Erkale, the quantum chemistry program
+
+LICENSE=	GPLv2
+LICENSE_FILE=	${WRKSRC}/COPYING
+
+USE_GITHUB=	yes
+GH_ACCOUNT=	susilehtola
+GH_PROJECT=	erkale
+GH_TAGNAME=	0c285c1
+
+NO_BUILD=	yes
+NO_ARCH=	yes
+
+DATADIR=	${LOCALBASE}/share/erkale
+
+do-install:
+	@cd ${WRKSRC} && ${COPYTREE_SHARE} basis ${STAGEDIR}${DATADIR}
+
+.include <bsd.port.mk>
--- a/science/erkale-pseudopotentials/distinfo
+++ b/science/erkale-pseudopotentials/distinfo
@ -0,0 +1,3 @@
+TIMESTAMP = 1547713662
+SHA256 (susilehtola-erkale-g20190114-0c285c1_GH0.tar.gz) = ac8703a7f56caf06a887dfb082b7dda896637f52279305e0ea3a606733af74f3
+SIZE (susilehtola-erkale-g20190114-0c285c1_GH0.tar.gz) = 111334148
--- a/science/erkale-pseudopotentials/pkg-descr
+++ b/science/erkale-pseudopotentials/pkg-descr
@ -0,0 +1,4 @@
+Pseudopotentials for ERKALE, a quantum chemistry program used to solve the
+electronic structure of atoms, molecules and molecular clusters.
+
+WWW: https://github.com/susilehtola/erkale
--- a/science/erkale-pseudopotentials/pkg-plist
+++ b/science/erkale-pseudopotentials/pkg-plist
@ -0,0 +1,282 @@
+%%DATADIR%%/basis/3-21++G.gbs
+%%DATADIR%%/basis/3-21+G.gbs
+%%DATADIR%%/basis/3-21G.gbs
+%%DATADIR%%/basis/4-31G.gbs
+%%DATADIR%%/basis/5ZP-DKH.gbs
+%%DATADIR%%/basis/5ZP.gbs
+%%DATADIR%%/basis/6-21G.gbs
+%%DATADIR%%/basis/6-31++G(2d,2p).gbs
+%%DATADIR%%/basis/6-31++G(2df,2pd).gbs
+%%DATADIR%%/basis/6-31++G(3d,3p).gbs
+%%DATADIR%%/basis/6-31++G(3df,3pd).gbs
+%%DATADIR%%/basis/6-31++G(d,p).gbs
+%%DATADIR%%/basis/6-31++G(df,pd).gbs
+%%DATADIR%%/basis/6-31++G.gbs
+%%DATADIR%%/basis/6-31+G(2d,2p).gbs
+%%DATADIR%%/basis/6-31+G(2df,2pd).gbs
+%%DATADIR%%/basis/6-31+G(3d,3p).gbs
+%%DATADIR%%/basis/6-31+G(3df,3pd).gbs
+%%DATADIR%%/basis/6-31+G(d,p).gbs
+%%DATADIR%%/basis/6-31+G(df,pd).gbs
+%%DATADIR%%/basis/6-31+G.gbs
+%%DATADIR%%/basis/6-311++G(2d,2p).gbs
+%%DATADIR%%/basis/6-311++G(2df,2pd).gbs
+%%DATADIR%%/basis/6-311++G(3d,3p).gbs
+%%DATADIR%%/basis/6-311++G(3df,3pd).gbs
+%%DATADIR%%/basis/6-311++G(d,p).gbs
+%%DATADIR%%/basis/6-311++G(df,pd).gbs
+%%DATADIR%%/basis/6-311++G.gbs
+%%DATADIR%%/basis/6-311+G(2d,2p).gbs
+%%DATADIR%%/basis/6-311+G(2df,2pd).gbs
+%%DATADIR%%/basis/6-311+G(3d,3p).gbs
+%%DATADIR%%/basis/6-311+G(3df,3pd).gbs
+%%DATADIR%%/basis/6-311+G(d,p).gbs
+%%DATADIR%%/basis/6-311+G(df,pd).gbs
+%%DATADIR%%/basis/6-311+G.gbs
+%%DATADIR%%/basis/6-311G(2d,2p).gbs
+%%DATADIR%%/basis/6-311G(2df,2pd).gbs
+%%DATADIR%%/basis/6-311G(3d,3p).gbs
+%%DATADIR%%/basis/6-311G(3df,3pd).gbs
+%%DATADIR%%/basis/6-311G(d,p).gbs
+%%DATADIR%%/basis/6-311G(df,pd).gbs
+%%DATADIR%%/basis/6-311G.gbs
+%%DATADIR%%/basis/6-31G(2d,2p).gbs
+%%DATADIR%%/basis/6-31G(2df,2pd).gbs
+%%DATADIR%%/basis/6-31G(3d,3p).gbs
+%%DATADIR%%/basis/6-31G(3df,3pd).gbs
+%%DATADIR%%/basis/6-31G(d,p).gbs
+%%DATADIR%%/basis/6-31G(df,pd).gbs
+%%DATADIR%%/basis/6-31G.gbs
+%%DATADIR%%/basis/6ZP-DKH.gbs
+%%DATADIR%%/basis/6ZP.gbs
+%%DATADIR%%/basis/A5ZP.gbs
+%%DATADIR%%/basis/ADZP.gbs
+%%DATADIR%%/basis/ANO-RCC.gbs
+%%DATADIR%%/basis/AQZP.gbs
+%%DATADIR%%/basis/ATZP.gbs
+%%DATADIR%%/basis/DZ.gbs
+%%DATADIR%%/basis/DZP-DKH.gbs
+%%DATADIR%%/basis/DZP.gbs
+%%DATADIR%%/basis/DZP_Dunning+diffuse.gbs
+%%DATADIR%%/basis/DZP_Dunning.gbs
+%%DATADIR%%/basis/DZVP.gbs
+%%DATADIR%%/basis/DZVP2.gbs
+%%DATADIR%%/basis/IGLO-II.gbs
+%%DATADIR%%/basis/IGLO-III.gbs
+%%DATADIR%%/basis/MG3S.gbs
+%%DATADIR%%/basis/MIDI.gbs
+%%DATADIR%%/basis/MINAO.gbs
+%%DATADIR%%/basis/MINI.gbs
+%%DATADIR%%/basis/QZP-DKH.gbs
+%%DATADIR%%/basis/QZP.gbs
+%%DATADIR%%/basis/RIJK.gbs
+%%DATADIR%%/basis/Roos-ADZ-ANO.gbs
+%%DATADIR%%/basis/Roos-ATZ-ANO.gbs
+%%DATADIR%%/basis/STO-2G.gbs
+%%DATADIR%%/basis/STO-3G.gbs
+%%DATADIR%%/basis/STO-6G.gbs
+%%DATADIR%%/basis/SV.gbs
+%%DATADIR%%/basis/SVP+diffuse.gbs
+%%DATADIR%%/basis/SVP.gbs
+%%DATADIR%%/basis/Sadlej.gbs
+%%DATADIR%%/basis/TZ.gbs
+%%DATADIR%%/basis/TZP-DKH.gbs
+%%DATADIR%%/basis/TZP.gbs
+%%DATADIR%%/basis/UGBS.gbs
+%%DATADIR%%/basis/UGBS1O++.gbs
+%%DATADIR%%/basis/UGBS1O+.gbs
+%%DATADIR%%/basis/UGBS1O.gbs
+%%DATADIR%%/basis/UGBS1P++.gbs
+%%DATADIR%%/basis/UGBS1P+.gbs
+%%DATADIR%%/basis/UGBS1P.gbs
+%%DATADIR%%/basis/UGBS1V++.gbs
+%%DATADIR%%/basis/UGBS1V+.gbs
+%%DATADIR%%/basis/UGBS1V.gbs
+%%DATADIR%%/basis/UGBS2O++.gbs
+%%DATADIR%%/basis/UGBS2O+.gbs
+%%DATADIR%%/basis/UGBS2O.gbs
+%%DATADIR%%/basis/UGBS2P++.gbs
+%%DATADIR%%/basis/UGBS2P+.gbs
+%%DATADIR%%/basis/UGBS2P.gbs
+%%DATADIR%%/basis/UGBS2V++.gbs
+%%DATADIR%%/basis/UGBS2V+.gbs
+%%DATADIR%%/basis/UGBS2V.gbs
+%%DATADIR%%/basis/UGBS3O++.gbs
+%%DATADIR%%/basis/UGBS3O+.gbs
+%%DATADIR%%/basis/UGBS3O.gbs
+%%DATADIR%%/basis/UGBS3P++.gbs
+%%DATADIR%%/basis/UGBS3P+.gbs
+%%DATADIR%%/basis/UGBS3P.gbs
+%%DATADIR%%/basis/UGBS3V++.gbs
+%%DATADIR%%/basis/UGBS3V+.gbs
+%%DATADIR%%/basis/UGBS3V.gbs
+%%DATADIR%%/basis/X-AUTO.gbs
+%%DATADIR%%/basis/X-FIRST.gbs
+%%DATADIR%%/basis/X-SECOND.gbs
+%%DATADIR%%/basis/aug-cc-pCV5Z.gbs
+%%DATADIR%%/basis/aug-cc-pCVDZ.gbs
+%%DATADIR%%/basis/aug-cc-pCVQZ.gbs
+%%DATADIR%%/basis/aug-cc-pCVTZ.gbs
+%%DATADIR%%/basis/aug-cc-pV(5+d)Z.gbs
+%%DATADIR%%/basis/aug-cc-pV(6+d)Z.gbs
+%%DATADIR%%/basis/aug-cc-pV(D+d)Z.gbs
+%%DATADIR%%/basis/aug-cc-pV(Q+d)Z.gbs
+%%DATADIR%%/basis/aug-cc-pV(T+d)Z.gbs
+%%DATADIR%%/basis/aug-cc-pV5Z-JK.gbs
+%%DATADIR%%/basis/aug-cc-pV5Z-RIMP2.gbs
+%%DATADIR%%/basis/aug-cc-pV5Z.gbs
+%%DATADIR%%/basis/aug-cc-pV6Z.gbs
+%%DATADIR%%/basis/aug-cc-pVDZ-JK.gbs
+%%DATADIR%%/basis/aug-cc-pVDZ-RIMP2.gbs
+%%DATADIR%%/basis/aug-cc-pVDZ.gbs
+%%DATADIR%%/basis/aug-cc-pVQZ-JK.gbs
+%%DATADIR%%/basis/aug-cc-pVQZ-RIMP2.gbs
+%%DATADIR%%/basis/aug-cc-pVQZ.gbs
+%%DATADIR%%/basis/aug-cc-pVTZ-JK.gbs
+%%DATADIR%%/basis/aug-cc-pVTZ-RIMP2.gbs
+%%DATADIR%%/basis/aug-cc-pVTZ.gbs
+%%DATADIR%%/basis/aug-cc-pwCV5Z.gbs
+%%DATADIR%%/basis/aug-cc-pwCVDZ.gbs
+%%DATADIR%%/basis/aug-cc-pwCVQZ.gbs
+%%DATADIR%%/basis/aug-cc-pwCVTZ.gbs
+%%DATADIR%%/basis/aug-pc-0.gbs
+%%DATADIR%%/basis/aug-pc-1.gbs
+%%DATADIR%%/basis/aug-pc-2.gbs
+%%DATADIR%%/basis/aug-pc-3.gbs
+%%DATADIR%%/basis/aug-pc-4.gbs
+%%DATADIR%%/basis/aug-pcJ-0.gbs
+%%DATADIR%%/basis/aug-pcJ-1.gbs
+%%DATADIR%%/basis/aug-pcJ-2.gbs
+%%DATADIR%%/basis/aug-pcJ-3.gbs
+%%DATADIR%%/basis/aug-pcJ-4.gbs
+%%DATADIR%%/basis/aug-pcS-0.gbs
+%%DATADIR%%/basis/aug-pcS-1.gbs
+%%DATADIR%%/basis/aug-pcS-2.gbs
+%%DATADIR%%/basis/aug-pcS-3.gbs
+%%DATADIR%%/basis/aug-pcS-4.gbs
+%%DATADIR%%/basis/aug-pcSseg-0.gbs
+%%DATADIR%%/basis/aug-pcSseg-1.gbs
+%%DATADIR%%/basis/aug-pcSseg-2.gbs
+%%DATADIR%%/basis/aug-pcSseg-3.gbs
+%%DATADIR%%/basis/aug-pcSseg-4.gbs
+%%DATADIR%%/basis/aug-pcseg-0.gbs
+%%DATADIR%%/basis/aug-pcseg-1.gbs
+%%DATADIR%%/basis/aug-pcseg-2.gbs
+%%DATADIR%%/basis/aug-pcseg-3.gbs
+%%DATADIR%%/basis/aug-pcseg-4.gbs
+%%DATADIR%%/basis/cc-pCV5Z.gbs
+%%DATADIR%%/basis/cc-pCV6Z.gbs
+%%DATADIR%%/basis/cc-pCVDZ.gbs
+%%DATADIR%%/basis/cc-pCVQZ.gbs
+%%DATADIR%%/basis/cc-pCVTZ.gbs
+%%DATADIR%%/basis/cc-pV(5+d)Z.gbs
+%%DATADIR%%/basis/cc-pV(6+d)Z.gbs
+%%DATADIR%%/basis/cc-pV(D+d)Z.gbs
+%%DATADIR%%/basis/cc-pV(Q+d)Z.gbs
+%%DATADIR%%/basis/cc-pV(T+d)Z.gbs
+%%DATADIR%%/basis/cc-pV5Z-JK.gbs
+%%DATADIR%%/basis/cc-pV5Z-RIMP2.gbs
+%%DATADIR%%/basis/cc-pV5Z.gbs
+%%DATADIR%%/basis/cc-pV6Z.gbs
+%%DATADIR%%/basis/cc-pVDZ-JK.gbs
+%%DATADIR%%/basis/cc-pVDZ-RIMP2.gbs
+%%DATADIR%%/basis/cc-pVDZ-uncontr.gbs
+%%DATADIR%%/basis/cc-pVDZ.gbs
+%%DATADIR%%/basis/cc-pVQZ-JK.gbs
+%%DATADIR%%/basis/cc-pVQZ-RIMP2.gbs
+%%DATADIR%%/basis/cc-pVQZ.gbs
+%%DATADIR%%/basis/cc-pVTZ-JK.gbs
+%%DATADIR%%/basis/cc-pVTZ-RIMP2.gbs
+%%DATADIR%%/basis/cc-pVTZ.gbs
+%%DATADIR%%/basis/cc-pwCV5Z.gbs
+%%DATADIR%%/basis/cc-pwCVDZ.gbs
+%%DATADIR%%/basis/cc-pwCVQZ.gbs
+%%DATADIR%%/basis/cc-pwCVTZ.gbs
+%%DATADIR%%/basis/ccemd-2.gbs
+%%DATADIR%%/basis/ccemd-3.gbs
+%%DATADIR%%/basis/ccemd-4.gbs
+%%DATADIR%%/basis/coemd-1.gbs
+%%DATADIR%%/basis/coemd-2.gbs
+%%DATADIR%%/basis/coemd-3.gbs
+%%DATADIR%%/basis/coemd-4.gbs
+%%DATADIR%%/basis/coemd-ref.gbs
+%%DATADIR%%/basis/d-aug-cc-pCV5Z.gbs
+%%DATADIR%%/basis/d-aug-cc-pCVDZ.gbs
+%%DATADIR%%/basis/d-aug-cc-pCVQZ.gbs
+%%DATADIR%%/basis/d-aug-cc-pCVTZ.gbs
+%%DATADIR%%/basis/d-aug-cc-pV(5+d)Z.gbs
+%%DATADIR%%/basis/d-aug-cc-pV(6+d)Z.gbs
+%%DATADIR%%/basis/d-aug-cc-pV(D+d)Z.gbs
+%%DATADIR%%/basis/d-aug-cc-pV(Q+d)Z.gbs
+%%DATADIR%%/basis/d-aug-cc-pV(T+d)Z.gbs
+%%DATADIR%%/basis/d-aug-cc-pV5Z.gbs
+%%DATADIR%%/basis/d-aug-cc-pV6Z.gbs
+%%DATADIR%%/basis/d-aug-cc-pVDZ.gbs
+%%DATADIR%%/basis/d-aug-cc-pVQZ.gbs
+%%DATADIR%%/basis/d-aug-cc-pVTZ.gbs
+%%DATADIR%%/basis/d-aug-pc-1.gbs
+%%DATADIR%%/basis/d-aug-pc-2.gbs
+%%DATADIR%%/basis/d-aug-pc-3.gbs
+%%DATADIR%%/basis/d-aug-pc-4.gbs
+%%DATADIR%%/basis/def2-QZVP.gbs
+%%DATADIR%%/basis/def2-QZVPD.gbs
+%%DATADIR%%/basis/def2-QZVPP.gbs
+%%DATADIR%%/basis/def2-QZVPPD.gbs
+%%DATADIR%%/basis/def2-SV(P).gbs
+%%DATADIR%%/basis/def2-SVP.gbs
+%%DATADIR%%/basis/def2-SVPD.gbs
+%%DATADIR%%/basis/def2-TZVP.gbs
+%%DATADIR%%/basis/def2-TZVPD.gbs
+%%DATADIR%%/basis/def2-TZVPP.gbs
+%%DATADIR%%/basis/def2-TZVPPD.gbs
+%%DATADIR%%/basis/maug-cc-pV(D+d)Z.gbs
+%%DATADIR%%/basis/maug-cc-pV(Q+d)Z.gbs
+%%DATADIR%%/basis/maug-cc-pV(T+d)Z.gbs
+%%DATADIR%%/basis/pc-0.gbs
+%%DATADIR%%/basis/pc-1.gbs
+%%DATADIR%%/basis/pc-2.gbs
+%%DATADIR%%/basis/pc-3.gbs
+%%DATADIR%%/basis/pc-4.gbs
+%%DATADIR%%/basis/pcJ-0.gbs
+%%DATADIR%%/basis/pcJ-1.gbs
+%%DATADIR%%/basis/pcJ-2.gbs
+%%DATADIR%%/basis/pcJ-3.gbs
+%%DATADIR%%/basis/pcJ-4.gbs
+%%DATADIR%%/basis/pcS-0.gbs
+%%DATADIR%%/basis/pcS-1.gbs
+%%DATADIR%%/basis/pcS-2.gbs
+%%DATADIR%%/basis/pcS-3.gbs
+%%DATADIR%%/basis/pcS-4.gbs
+%%DATADIR%%/basis/pcSseg-0.gbs
+%%DATADIR%%/basis/pcSseg-1.gbs
+%%DATADIR%%/basis/pcSseg-2.gbs
+%%DATADIR%%/basis/pcSseg-3.gbs
+%%DATADIR%%/basis/pcSseg-4.gbs
+%%DATADIR%%/basis/pcemd-2.gbs
+%%DATADIR%%/basis/pcemd-3.gbs
+%%DATADIR%%/basis/pcemd-4.gbs
+%%DATADIR%%/basis/pcseg-0.gbs
+%%DATADIR%%/basis/pcseg-1.gbs
+%%DATADIR%%/basis/pcseg-2.gbs
+%%DATADIR%%/basis/pcseg-3.gbs
+%%DATADIR%%/basis/pcseg-4.gbs
+%%DATADIR%%/basis/t-aug-cc-pCV5Z.gbs
+%%DATADIR%%/basis/t-aug-cc-pCVDZ.gbs
+%%DATADIR%%/basis/t-aug-cc-pCVQZ.gbs
+%%DATADIR%%/basis/t-aug-cc-pCVTZ.gbs
+%%DATADIR%%/basis/t-aug-cc-pV(5+d)Z.gbs
+%%DATADIR%%/basis/t-aug-cc-pV(6+d)Z.gbs
+%%DATADIR%%/basis/t-aug-cc-pV(D+d)Z.gbs
+%%DATADIR%%/basis/t-aug-cc-pV(Q+d)Z.gbs
+%%DATADIR%%/basis/t-aug-cc-pV(T+d)Z.gbs
+%%DATADIR%%/basis/t-aug-cc-pV5Z.gbs
+%%DATADIR%%/basis/t-aug-cc-pV6Z.gbs
+%%DATADIR%%/basis/t-aug-cc-pVDZ.gbs
+%%DATADIR%%/basis/t-aug-cc-pVQZ.gbs
+%%DATADIR%%/basis/t-aug-cc-pVTZ.gbs
+%%DATADIR%%/basis/t-aug-pc-1.gbs
+%%DATADIR%%/basis/t-aug-pc-2.gbs
+%%DATADIR%%/basis/t-aug-pc-3.gbs
+%%DATADIR%%/basis/t-aug-pc-4.gbs
+%%DATADIR%%/basis/un-ccemd-ref.gbs
+%%DATADIR%%/basis/un-pcemd-ref.gbs