Thu Jun 22 12:08:24 2023 UTC ()
biology/mopac: Switch from mopac7 to latest openmopac

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


(bacon)
diff -r1.1.1.1 -r1.2 pkgsrc/biology/mopac/DESCR
diff -r1.9 -r1.10 pkgsrc/biology/mopac/Makefile
diff -r1.2 -r1.3 pkgsrc/biology/mopac/PLIST
diff -r1.4 -r1.5 pkgsrc/biology/mopac/distinfo
cvs diff -r1.1.1.1 -r1.2 pkgsrc/biology/mopac/DESCR (expand / switch to unified diff)

--- pkgsrc/biology/mopac/DESCR 2008/03/09 17:52:57 1.1.1.1
+++ pkgsrc/biology/mopac/DESCR 2023/06/22 12:08:24 1.2
@@ -1,9 +1,2 @@ @@ -1,9 +1,2 @@
1MOPAC is a general-purpose semi-empirical molecular orbital package for the 1MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry
2study of chemical structures and reactions. The semi-empirical Hamiltonians 2program based on Dewar and Thiel's NDDO approximation.
3MNDO, MINDO/3, AM1, and PM3 are used in the electronic part of the 
4calculation to obtain molecular orbitals, the heat of formation and its 
5derivative with respect to molecular geometry. Using these results MOPAC 
6calculates the vibrational spectra, thermodynamic quantities, isotopic 
7substitution effects and force constants for molecules, radicals, ions, and 
8polymers. For studying chemical reactions, a transition state location 
9routine and two transition state optimizing routines are available. 
cvs diff -r1.9 -r1.10 pkgsrc/biology/mopac/Makefile (expand / switch to unified diff)

--- pkgsrc/biology/mopac/Makefile 2015/12/26 22:36:07 1.9
+++ pkgsrc/biology/mopac/Makefile 2023/06/22 12:08:24 1.10
@@ -1,45 +1,19 @@ @@ -1,45 +1,19 @@
1# $NetBSD: Makefile,v 1.9 2015/12/26 22:36:07 dholland Exp $ 1# $NetBSD: Makefile,v 1.10 2023/06/22 12:08:24 bacon Exp $
2# 
3 2
4DISTNAME= mopac7 3DISTNAME= mopac-22.0.6
5PKGNAME= mopac-7.0 4CATEGORIES= biology
6PKGREVISION= 1 5MASTER_SITES= ${MASTER_SITE_GITHUB:=openmopac/}
7CATEGORIES= biology math 6GITHUB_TAG= v${PKGVERSION_NOREV}
8MASTER_SITES= http://server.ccl.net/cca/software/LINUX/mopac7/ 7
9EXTRACT_SUFX= .tar.Z 8OWNER= pkgsrc-users@NetBSD.org
10DISTFILES= ${DEFAULT_DISTFILES} mopac7-man.tar.gz 9HOMEPAGE= http://openmopac.net/
11 10COMMENT= Semi-empirical (MNDO, etc.) molecular orbital calculation
12PATCH_SITES= ${MASTER_SITES:=old-version-95.06.21/} 11LICENSE= gnu-gpl-v3
13PATCHFILES= mopac7-linux.diff.gz 12
14PATCH_DIST_STRIP= -p1 13USE_LANGUAGES= c fortran
15 14
16MAINTAINER= pkgsrc-users@NetBSD.org 15.include "../../mk/blas.buildlink3.mk"
17HOMEPAGE= http://server.ccl.net/cca/software/LINUX/mopac7/index.shtml 16.include "../../devel/cmake/build.mk"
18COMMENT= Molecular energy calculation program 17.include "../../math/py-numpy/buildlink3.mk"
19 18.include "../../lang/python/application.mk"
20WRKSRC= ${WRKDIR}/mopac7 
21BUILD_TARGET= MOPAC7 
22USE_TOOLS+= gmake pax 
23USE_LANGUAGES= c fortran77 
24 
25INSTALLATION_DIRS= bin share/mopac7/sample 
26 
27# XXX This package builds only with f2c, not g95. 
28# XXX There does not appear to be any way to specify this other 
29# XXX than by abusively setting PKGSRC_FORTRAN. 
30PKGSRC_FORTRAN= f2c 
31 
32pre-build: 
33 cp ${WRKSRC}/esp.rof ${WRKSRC}/esp.f 
34 rm -f ${WRKSRC}/Makefile 
35 cp ${FILESDIR}/Makefile ${WRKSRC} 
36 
37do-install: 
38 ${INSTALL_SCRIPT} ${WRKSRC}/mopac ${DESTDIR}${PREFIX}/bin 
39 ${INSTALL_PROGRAM} ${WRKSRC}/MOPAC7 ${DESTDIR}${PREFIX}/bin 
40 cd ${WRKSRC} && pax -wr test_* \ 
41 ${DESTDIR}${PREFIX}/share/mopac7/sample 
42 cd ${WRKDIR} && pax -wr mopac7-man ${DESTDIR}${PREFIX}/share/mopac7 
43 
44.include "../../devel/libf2c/buildlink3.mk" 
45.include "../../mk/bsd.pkg.mk" 19.include "../../mk/bsd.pkg.mk"
cvs diff -r1.2 -r1.3 pkgsrc/biology/mopac/PLIST (expand / switch to unified diff)

--- pkgsrc/biology/mopac/PLIST 2009/06/14 17:34:34 1.2
+++ pkgsrc/biology/mopac/PLIST 2023/06/22 12:08:24 1.3
@@ -1,25 +1,6 @@ @@ -1,25 +1,6 @@
1@comment $NetBSD: PLIST,v 1.2 2009/06/14 17:34:34 joerg Exp $ 1@comment $NetBSD: PLIST,v 1.3 2023/06/22 12:08:24 bacon Exp $
2bin/MOPAC7 
3bin/mopac 2bin/mopac
4share/mopac7/mopac7-man/front 3bin/mopac-makpol
5share/mopac7/mopac7-man/front.tex 4bin/mopac-param
6share/mopac7/mopac7-man/manual.csh 5lib/libmopac.so
7share/mopac7/mopac7-man/mopac.aux 6lib/libmopac.so.1
8share/mopac7/mopac7-man/mopac.bbl 
9share/mopac7/mopac7-man/mopac.blg 
10share/mopac7/mopac7-man/mopac.dvi 
11share/mopac7/mopac7-man/mopac.idx 
12share/mopac7/mopac7-man/mopac.ilg 
13share/mopac7/mopac7-man/mopac.ind 
14share/mopac7/mopac7-man/mopac.tex 
15share/mopac7/mopac7-man/polar.tex 
16share/mopac7/mopac7-man/referenc 
17share/mopac7/sample/test_cos.dat 
18share/mopac7/sample/test_cos.out 
19share/mopac7/sample/test_ef_.dat 
20share/mopac7/sample/test_ef_.out 
21share/mopac7/sample/test_gre.dat 
22share/mopac7/sample/test_gre.end 
23share/mopac7/sample/test_gre.out 
24share/mopac7/sample/test_pol.dat 
25share/mopac7/sample/test_pol.out 
cvs diff -r1.4 -r1.5 pkgsrc/biology/mopac/distinfo (expand / switch to unified diff)

--- pkgsrc/biology/mopac/distinfo 2021/10/26 10:03:41 1.4
+++ pkgsrc/biology/mopac/distinfo 2023/06/22 12:08:24 1.5
@@ -1,14 +1,5 @@ @@ -1,14 +1,5 @@
1$NetBSD: distinfo,v 1.4 2021/10/26 10:03:41 nia Exp $ 1$NetBSD: distinfo,v 1.5 2023/06/22 12:08:24 bacon Exp $
2 2
3BLAKE2s (mopac7-linux.diff.gz) = 9e09b63c84caaa9da9823b7782cc6521121c6d0a994bfacbf72004eed054c045 3BLAKE2s (mopac-22.0.6.tar.gz) = 8e8c3e1a696f6c8b5cca182bd216415b95907688d6b5007790cecdf5c43c1108
4SHA512 (mopac7-linux.diff.gz) = 5724e65919d2e08c567c65e36f5deb4f060ba9eea6585cc400dd59e5c28bd4892e80613214bba7d3b2c43442525e22d4332e59ed9e1db43f3a767b98c133503f 4SHA512 (mopac-22.0.6.tar.gz) = 52810891ba2cfddf067f672aad7e242752fcb724e5c98dfc80409a8d6598ca0ee93c6698a92fabc6be57cf6fe0829b970589a754ca86e08ccb9be9556b8fcfc4
5Size (mopac7-linux.diff.gz) = 72591 bytes 5Size (mopac-22.0.6.tar.gz) = 15785203 bytes
6BLAKE2s (mopac7-man.tar.gz) = 764975385fa70ab0526e3bee9e1040189342adc333c5c4ed2a907edf1942b291 
7SHA512 (mopac7-man.tar.gz) = 66202e4489868991eb036f198491ea27dadcb63a7017eda285c8724cac6b1d5055cdf0dc4d053330f16b5f95421c42689ad6aa5f73c6873e8127980a901f192c 
8Size (mopac7-man.tar.gz) = 356464 bytes 
9BLAKE2s (mopac7.tar.Z) = 540b4ada030accac0049163e1d49217e78a8734fb32c7917f8a55ec571373c6a 
10SHA512 (mopac7.tar.Z) = c29299f644d2dfe748fecbe3e78722e4b180079968b782c90e365117596fbe7bc4201f393e22394303a18977d8962cf2795b6f225b7589cc6155b649be818ca9 
11Size (mopac7.tar.Z) = 606379 bytes 
12SHA1 (patch-aa) = 9ba7b36845f2065b3a75f6b4044ba0a3c723afcd 
13SHA1 (patch-ab) = 1759bb6c2a104f195596a76b139dffc5012a36f5 
14SHA1 (patch-ac) = 7b3b59cf383d9330d208397edf5ba4725975d842