CVS commit: pkgsrc/biology/mopac

["Jason Bacon" <bacon%netbsd.org@localhost>]

Module Name:    pkgsrc
Committed By:   bacon
Date:           Thu Jun 22 12:08:24 UTC 2023

Modified Files:
        pkgsrc/biology/mopac: DESCR Makefile PLIST distinfo

Log Message:
biology/mopac: Switch from mopac7 to latest openmopac

Unbreaks build on multiple platforms
Derived from FreeBSD port using wip/fbsd2pkg


To generate a diff of this commit:
cvs rdiff -u -r1.1.1.1 -r1.2 pkgsrc/biology/mopac/DESCR
cvs rdiff -u -r1.9 -r1.10 pkgsrc/biology/mopac/Makefile
cvs rdiff -u -r1.2 -r1.3 pkgsrc/biology/mopac/PLIST
cvs rdiff -u -r1.4 -r1.5 pkgsrc/biology/mopac/distinfo

Please note that diffs are not public domain; they are subject to the
copyright notices on the relevant files.

Modified files:

Index: pkgsrc/biology/mopac/DESCR
diff -u pkgsrc/biology/mopac/DESCR:1.1.1.1 pkgsrc/biology/mopac/DESCR:1.2
--- pkgsrc/biology/mopac/DESCR:1.1.1.1  Sun Mar  9 17:52:57 2008
+++ pkgsrc/biology/mopac/DESCR  Thu Jun 22 12:08:24 2023
@@ -1,9 +1,2 @@
-MOPAC is a general-purpose semi-empirical molecular orbital package for the
-study of chemical structures and reactions. The semi-empirical Hamiltonians
-MNDO, MINDO/3, AM1, and PM3 are used in the electronic part of the
-calculation to obtain molecular orbitals, the heat of formation and its
-derivative with respect to molecular geometry. Using these results MOPAC
-calculates the vibrational spectra, thermodynamic quantities, isotopic
-substitution effects and force constants for molecules, radicals, ions, and
-polymers.  For studying chemical reactions, a transition state location
-routine and two transition state optimizing routines are available.
+MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry
+program based on Dewar and Thiel's NDDO approximation.

Index: pkgsrc/biology/mopac/Makefile
diff -u pkgsrc/biology/mopac/Makefile:1.9 pkgsrc/biology/mopac/Makefile:1.10
--- pkgsrc/biology/mopac/Makefile:1.9   Sat Dec 26 22:36:07 2015
+++ pkgsrc/biology/mopac/Makefile       Thu Jun 22 12:08:24 2023
@@ -1,45 +1,19 @@
-# $NetBSD: Makefile,v 1.9 2015/12/26 22:36:07 dholland Exp $
-#
+# $NetBSD: Makefile,v 1.10 2023/06/22 12:08:24 bacon Exp $
 
-DISTNAME=              mopac7
-PKGNAME=               mopac-7.0
-PKGREVISION=           1
-CATEGORIES=            biology math
-MASTER_SITES=          http://server.ccl.net/cca/software/LINUX/mopac7/
-EXTRACT_SUFX=          .tar.Z
-DISTFILES=             ${DEFAULT_DISTFILES} mopac7-man.tar.gz
-
-PATCH_SITES=           ${MASTER_SITES:=old-version-95.06.21/}
-PATCHFILES=            mopac7-linux.diff.gz
-PATCH_DIST_STRIP=      -p1
-
-MAINTAINER=            pkgsrc-users%NetBSD.org@localhost
-HOMEPAGE=              http://server.ccl.net/cca/software/LINUX/mopac7/index.shtml
-COMMENT=               Molecular energy calculation program
-
-WRKSRC=                        ${WRKDIR}/mopac7
-BUILD_TARGET=          MOPAC7
-USE_TOOLS+=            gmake pax
-USE_LANGUAGES=         c fortran77
-
-INSTALLATION_DIRS=     bin share/mopac7/sample
-
-# XXX  This package builds only with f2c, not g95.
-# XXX  There does not appear to be any way to specify this other
-# XXX  than by abusively setting PKGSRC_FORTRAN.
-PKGSRC_FORTRAN=                f2c
-
-pre-build:
-       cp ${WRKSRC}/esp.rof ${WRKSRC}/esp.f
-       rm -f ${WRKSRC}/Makefile
-       cp ${FILESDIR}/Makefile ${WRKSRC}
-
-do-install:
-       ${INSTALL_SCRIPT} ${WRKSRC}/mopac ${DESTDIR}${PREFIX}/bin
-       ${INSTALL_PROGRAM} ${WRKSRC}/MOPAC7 ${DESTDIR}${PREFIX}/bin
-       cd ${WRKSRC} && pax -wr test_* \
-         ${DESTDIR}${PREFIX}/share/mopac7/sample
-       cd ${WRKDIR} && pax -wr mopac7-man ${DESTDIR}${PREFIX}/share/mopac7
-
-.include "../../devel/libf2c/buildlink3.mk"
+DISTNAME=      mopac-22.0.6
+CATEGORIES=    biology
+MASTER_SITES=  ${MASTER_SITE_GITHUB:=openmopac/}
+GITHUB_TAG=    v${PKGVERSION_NOREV}
+
+OWNER=         pkgsrc-users%NetBSD.org@localhost
+HOMEPAGE=      http://openmopac.net/
+COMMENT=       Semi-empirical (MNDO, etc.) molecular orbital calculation
+LICENSE=       gnu-gpl-v3
+
+USE_LANGUAGES= c fortran
+
+.include "../../mk/blas.buildlink3.mk"
+.include "../../devel/cmake/build.mk"
+.include "../../math/py-numpy/buildlink3.mk"
+.include "../../lang/python/application.mk"
 .include "../../mk/bsd.pkg.mk"

Index: pkgsrc/biology/mopac/PLIST
diff -u pkgsrc/biology/mopac/PLIST:1.2 pkgsrc/biology/mopac/PLIST:1.3
--- pkgsrc/biology/mopac/PLIST:1.2      Sun Jun 14 17:34:34 2009
+++ pkgsrc/biology/mopac/PLIST  Thu Jun 22 12:08:24 2023
@@ -1,25 +1,6 @@
-@comment $NetBSD: PLIST,v 1.2 2009/06/14 17:34:34 joerg Exp $
-bin/MOPAC7
+@comment $NetBSD: PLIST,v 1.3 2023/06/22 12:08:24 bacon Exp $
 bin/mopac
-share/mopac7/mopac7-man/front
-share/mopac7/mopac7-man/front.tex
-share/mopac7/mopac7-man/manual.csh
-share/mopac7/mopac7-man/mopac.aux
-share/mopac7/mopac7-man/mopac.bbl
-share/mopac7/mopac7-man/mopac.blg
-share/mopac7/mopac7-man/mopac.dvi
-share/mopac7/mopac7-man/mopac.idx
-share/mopac7/mopac7-man/mopac.ilg
-share/mopac7/mopac7-man/mopac.ind
-share/mopac7/mopac7-man/mopac.tex
-share/mopac7/mopac7-man/polar.tex
-share/mopac7/mopac7-man/referenc
-share/mopac7/sample/test_cos.dat
-share/mopac7/sample/test_cos.out
-share/mopac7/sample/test_ef_.dat
-share/mopac7/sample/test_ef_.out
-share/mopac7/sample/test_gre.dat
-share/mopac7/sample/test_gre.end
-share/mopac7/sample/test_gre.out
-share/mopac7/sample/test_pol.dat
-share/mopac7/sample/test_pol.out
+bin/mopac-makpol
+bin/mopac-param
+lib/libmopac.so
+lib/libmopac.so.1

Index: pkgsrc/biology/mopac/distinfo
diff -u pkgsrc/biology/mopac/distinfo:1.4 pkgsrc/biology/mopac/distinfo:1.5
--- pkgsrc/biology/mopac/distinfo:1.4   Tue Oct 26 10:03:41 2021
+++ pkgsrc/biology/mopac/distinfo       Thu Jun 22 12:08:24 2023
@@ -1,14 +1,5 @@
-$NetBSD: distinfo,v 1.4 2021/10/26 10:03:41 nia Exp $
+$NetBSD: distinfo,v 1.5 2023/06/22 12:08:24 bacon Exp $
 
-BLAKE2s (mopac7-linux.diff.gz) = 9e09b63c84caaa9da9823b7782cc6521121c6d0a994bfacbf72004eed054c045
-SHA512 (mopac7-linux.diff.gz) = 5724e65919d2e08c567c65e36f5deb4f060ba9eea6585cc400dd59e5c28bd4892e80613214bba7d3b2c43442525e22d4332e59ed9e1db43f3a767b98c133503f
-Size (mopac7-linux.diff.gz) = 72591 bytes
-BLAKE2s (mopac7-man.tar.gz) = 764975385fa70ab0526e3bee9e1040189342adc333c5c4ed2a907edf1942b291
-SHA512 (mopac7-man.tar.gz) = 66202e4489868991eb036f198491ea27dadcb63a7017eda285c8724cac6b1d5055cdf0dc4d053330f16b5f95421c42689ad6aa5f73c6873e8127980a901f192c
-Size (mopac7-man.tar.gz) = 356464 bytes
-BLAKE2s (mopac7.tar.Z) = 540b4ada030accac0049163e1d49217e78a8734fb32c7917f8a55ec571373c6a
-SHA512 (mopac7.tar.Z) = c29299f644d2dfe748fecbe3e78722e4b180079968b782c90e365117596fbe7bc4201f393e22394303a18977d8962cf2795b6f225b7589cc6155b649be818ca9
-Size (mopac7.tar.Z) = 606379 bytes
-SHA1 (patch-aa) = 9ba7b36845f2065b3a75f6b4044ba0a3c723afcd
-SHA1 (patch-ab) = 1759bb6c2a104f195596a76b139dffc5012a36f5
-SHA1 (patch-ac) = 7b3b59cf383d9330d208397edf5ba4725975d842
+BLAKE2s (mopac-22.0.6.tar.gz) = 8e8c3e1a696f6c8b5cca182bd216415b95907688d6b5007790cecdf5c43c1108
+SHA512 (mopac-22.0.6.tar.gz) = 52810891ba2cfddf067f672aad7e242752fcb724e5c98dfc80409a8d6598ca0ee93c6698a92fabc6be57cf6fe0829b970589a754ca86e08ccb9be9556b8fcfc4
+Size (mopac-22.0.6.tar.gz) = 15785203 bytes