head 1.20; access; symbols pkgsrc-2023Q4:1.20.0.12 pkgsrc-2023Q4-base:1.20 pkgsrc-2023Q3:1.20.0.10 pkgsrc-2023Q3-base:1.20 pkgsrc-2023Q2:1.20.0.8 pkgsrc-2023Q2-base:1.20 pkgsrc-2023Q1:1.20.0.6 pkgsrc-2023Q1-base:1.20 pkgsrc-2022Q4:1.20.0.4 pkgsrc-2022Q4-base:1.20 pkgsrc-2022Q3:1.20.0.2 pkgsrc-2022Q3-base:1.20 pkgsrc-2022Q2:1.19.0.10 pkgsrc-2022Q2-base:1.19 pkgsrc-2022Q1:1.19.0.8 pkgsrc-2022Q1-base:1.19 pkgsrc-2021Q4:1.19.0.6 pkgsrc-2021Q4-base:1.19 pkgsrc-2021Q3:1.19.0.4 pkgsrc-2021Q3-base:1.19 pkgsrc-2021Q2:1.19.0.2 pkgsrc-2021Q2-base:1.19 pkgsrc-2021Q1:1.18.0.4 pkgsrc-2021Q1-base:1.18 pkgsrc-2020Q4:1.18.0.2 pkgsrc-2020Q4-base:1.18 pkgsrc-2020Q3:1.17.0.2 pkgsrc-2020Q3-base:1.17 pkgsrc-2020Q2:1.16.0.6 pkgsrc-2020Q2-base:1.16 pkgsrc-2020Q1:1.16.0.2 pkgsrc-2020Q1-base:1.16 pkgsrc-2019Q4:1.16.0.4 pkgsrc-2019Q4-base:1.16 pkgsrc-2019Q3:1.15.0.2 pkgsrc-2019Q3-base:1.15 pkgsrc-2019Q2:1.14.0.8 pkgsrc-2019Q2-base:1.14 pkgsrc-2019Q1:1.14.0.6 pkgsrc-2019Q1-base:1.14 pkgsrc-2018Q4:1.14.0.4 pkgsrc-2018Q4-base:1.14 pkgsrc-2018Q3:1.14.0.2 pkgsrc-2018Q3-base:1.14 pkgsrc-2018Q2:1.13.0.4 pkgsrc-2018Q2-base:1.13 pkgsrc-2018Q1:1.13.0.2 pkgsrc-2018Q1-base:1.13 pkgsrc-2017Q4:1.12.0.14 pkgsrc-2017Q4-base:1.12 pkgsrc-2017Q3:1.12.0.12 pkgsrc-2017Q3-base:1.12 pkgsrc-2017Q2:1.12.0.8 pkgsrc-2017Q2-base:1.12 pkgsrc-2017Q1:1.12.0.6 pkgsrc-2017Q1-base:1.12 pkgsrc-2016Q4:1.12.0.4 pkgsrc-2016Q4-base:1.12 pkgsrc-2016Q3:1.12.0.2 pkgsrc-2016Q3-base:1.12 pkgsrc-2016Q2:1.11.0.4 pkgsrc-2016Q2-base:1.11 pkgsrc-2016Q1:1.11.0.2 pkgsrc-2016Q1-base:1.11 pkgsrc-2015Q4:1.10.0.6 pkgsrc-2015Q4-base:1.10 pkgsrc-2015Q3:1.10.0.4 pkgsrc-2015Q3-base:1.10 pkgsrc-2015Q2:1.10.0.2 pkgsrc-2015Q2-base:1.10 pkgsrc-2015Q1:1.9.0.4 pkgsrc-2015Q1-base:1.9 pkgsrc-2014Q4:1.9.0.2 pkgsrc-2014Q4-base:1.9 pkgsrc-2014Q3:1.8.0.4 pkgsrc-2014Q3-base:1.8 pkgsrc-2014Q2:1.8.0.2 pkgsrc-2014Q2-base:1.8 pkgsrc-2014Q1:1.7.0.6 pkgsrc-2014Q1-base:1.7 pkgsrc-2013Q4:1.7.0.4 pkgsrc-2013Q4-base:1.7 pkgsrc-2013Q3:1.7.0.2 pkgsrc-2013Q3-base:1.7 pkgsrc-2013Q2:1.6.0.2 pkgsrc-2013Q2-base:1.6 pkgsrc-2013Q1:1.2.0.2 pkgsrc-2013Q1-base:1.2 pkgsrc-base:1.1.1.1 TNF:1.1.1; locks; strict; comment @# @; 1.20 date 2022.06.28.11.31.00; author wiz; state Exp; branches; next 1.19; commitid D2UoJrTHpoHEANJD; 1.19 date 2021.05.24.19.49.11; author wiz; state Exp; branches; next 1.18; commitid qokaiStTApGMcrUC; 1.18 date 2020.10.12.21.51.58; author bacon; state Exp; branches; next 1.17; commitid 568C66J21E1N0FrC; 1.17 date 2020.08.31.18.06.39; author wiz; state Exp; branches; next 1.16; commitid 7zxRbfOkDOoxbfmC; 1.16 date 2019.11.02.22.09.00; author rillig; state Exp; branches; next 1.15; commitid Pse3d2XETrB0hkJB; 1.15 date 2019.08.11.13.18.00; author wiz; state Exp; branches; next 1.14; commitid Ifet9Pg6Qt99ZByB; 1.14 date 2018.08.22.09.42.59; author wiz; state Exp; branches; next 1.13; commitid YLub8g3ofvFGb6PA; 1.13 date 2018.01.01.01.16.43; author rillig; state Exp; branches; next 1.12; commitid kdoQVhGc0ciNS6lA; 1.12 date 2016.07.09.06.37.51; author wiz; state Exp; branches; next 1.11; commitid dlqnocGpOoXV2Cdz; 1.11 date 2016.01.03.23.08.34; author asau; state Exp; branches; next 1.10; commitid FImW7SNW62tFzxPy; 1.10 date 2015.06.12.10.48.26; author wiz; state Exp; branches; next 1.9; commitid B4JmCfaVUbiY38py; 1.9 date 2014.12.11.22.06.08; author joerg; state Exp; branches; next 1.8; commitid umscXzisGcwrHF1y; 1.8 date 2014.05.29.23.35.17; author wiz; state Exp; branches; next 1.7; commitid laryHfkCalgYtuCx; 1.7 date 2013.07.03.14.48.00; author ryoon; state Exp; branches; next 1.6; commitid gwygtTdkFh3lb2Ww; 1.6 date 2013.05.31.12.39.39; author wiz; state Exp; branches; next 1.5; commitid hIeXGcx6VfKHwMRw; 1.5 date 2013.04.06.14.09.32; author rodent; state Exp; branches; next 1.4; 1.4 date 2013.04.01.22.23.17; author asau; state Exp; branches; next 1.3; 1.3 date 2013.04.01.18.39.05; author asau; state Exp; branches; next 1.2; 1.2 date 2013.04.01.08.30.06; author sbd; state Exp; branches; next 1.1; 1.1 date 2013.03.16.12.43.26; author asau; state Exp; branches 1.1.1.1; next ; 1.1.1.1 date 2013.03.16.12.43.26; author asau; state Exp; branches; next ; desc @@ 1.20 log @*: recursive bump for perl 5.36 @ text @# $NetBSD: Makefile,v 1.19 2021/05/24 19:49:11 wiz Exp $ DISTNAME= mpqc-2.3.1 PKGREVISION= 12 CATEGORIES= biology MASTER_SITES= ${MASTER_SITE_SOURCEFORGE:=mpqc/} EXTRACT_SUFX= .tar.bz2 MAINTAINER= asau@@inbox.ru HOMEPAGE= http://www.mpqc.org/ COMMENT= The Massively Parallel Quantum Chemistry Program USE_LANGUAGES= c c++ fortran77 PKGSRC_FORTRAN= f2c # XXX force f2c for now GNU_CONFIGURE= yes CONFIGURE_ARGS+= --with-libdirs="-L${PREFIX}/lib ${COMPILER_RPATH_FLAG}${PREFIX}/lib" # fixme #CONFIGURE_ARGS= -without-f77 # this doesn't work out of the box CONFIGURE_ENV= ac_cv_prog_WISH=${REPLACE.wish.new} USE_TOOLS+= perl:run USE_LIBTOOL= yes USE_TOOLS+= gmake BUILD_TARGET= default # This is strange, yet... INSTALL_MAKE_FLAGS= installroot=${DESTDIR} REPLACE_PERL= src/bin/mpqc/ccarun.in src/bin/mpqc/mpqcrun.in # Don't introduce Tk dependency for minor things, just leave a hook: REPLACE_WISH= src/bin/molrender/tkmolrender.in CHECK_INTERPRETER_SKIP= bin/tkmolrender # optional: # MPI, niama-config, libr12, libderiv .include "../../devel/libexecinfo/buildlink3.mk" # optional .include "../../mk/dlopen.buildlink3.mk" # optional? .include "../../math/libint/buildlink3.mk" # optional .include "../../x11/tk/interpreter.mk" .include "../../mk/blas.buildlink3.mk" .include "../../mk/pthread.buildlink3.mk" .include "../../mk/bsd.pkg.mk" @ 1.19 log @*: recursive bump for perl 5.34 @ text @d1 1 a1 1 # $NetBSD: Makefile,v 1.18 2020/10/12 21:51:58 bacon Exp $ d4 1 a4 1 PKGREVISION= 11 @ 1.18 log @math/blas, math/lapack: Install interchangeable BLAS system Install the new interchangeable BLAS system created by Thomas Orgis, currently supporting Netlib BLAS/LAPACK, OpenBLAS, cblas, lapacke, and Apple's Accelerate.framework. This system allows the user to select any BLAS implementation without modifying packages or using package options, by setting PKGSRC_BLAS_TYPES in mk.conf. See mk/blas.buildlink3.mk for details. This commit should not alter behavior of existing packages as the system defaults to Netlib BLAS/LAPACK, which until now has been the only supported implementation. Details: Add new mk/blas.buildlink3.mk for inclusion in dependent packages Install compatible Netlib math/blas and math/lapack packages Update math/blas and math/lapack MAINTAINER approved by adam@@ OpenBLAS, cblas, and lapacke will follow in separate commits Update direct dependents to use mk/blas.buildlink3.mk Perform recursive revbump @ text @d1 1 a1 1 # $NetBSD: Makefile,v 1.17 2020/08/31 18:06:39 wiz Exp $ d4 1 a4 1 PKGREVISION= 10 @ 1.17 log @*: bump PKGREVISION for perl-5.32. @ text @d1 1 a1 1 # $NetBSD: Makefile,v 1.16 2019/11/02 22:09:00 rillig Exp $ d4 1 a4 1 PKGREVISION= 9 d42 1 a42 2 .include "../../math/blas/buildlink3.mk" .include "../../math/lapack/buildlink3.mk" @ 1.16 log @biology: align variable assignments pkglint -Wall -F --only aligned --only indent -r @ text @d1 1 a1 1 # $NetBSD: Makefile,v 1.15 2019/08/11 13:18:00 wiz Exp $ d4 1 a4 1 PKGREVISION= 8 @ 1.15 log @Bump PKGREVISIONs for perl 5.30.0 @ text @d1 1 a1 1 # $NetBSD: Makefile,v 1.14 2018/08/22 09:42:59 wiz Exp $ d13 3 a15 3 USE_LANGUAGES= c c++ fortran77 PKGSRC_FORTRAN= f2c # XXX force f2c for now GNU_CONFIGURE= yes d18 3 a20 3 CONFIGURE_ENV= ac_cv_prog_WISH=${REPLACE.wish.new} USE_TOOLS+= perl:run USE_LIBTOOL= yes d31 1 a31 1 REPLACE_WISH= src/bin/molrender/tkmolrender.in @ 1.14 log @Recursive bump for perl5-5.28.0 @ text @d1 1 a1 1 # $NetBSD: Makefile,v 1.13 2018/01/01 01:16:43 rillig Exp $ d4 1 a4 1 PKGREVISION= 7 @ 1.13 log @Cleanup: replace curly braces with parentheses. @ text @d1 1 a1 1 # $NetBSD: Makefile,v 1.12 2016/07/09 06:37:51 wiz Exp $ d4 1 a4 1 PKGREVISION= 6 @ 1.12 log @Bump PKGREVISION for perl-5.24.0 for everything mentioning perl. @ text @d1 1 a1 1 # $NetBSD: Makefile,v 1.11 2016/01/03 23:08:34 asau Exp $ d16 1 a16 1 CONFIGURE_ARGS+= --with-libdirs="-L${PREFIX}/lib $(COMPILER_RPATH_FLAG)$(PREFIX)/lib" # fixme d18 1 a18 1 CONFIGURE_ENV= ac_cv_prog_WISH=$(REPLACE.wish.new) d26 1 a26 1 INSTALL_MAKE_FLAGS= installroot=$(DESTDIR) @ 1.11 log @If we have started forcing another Fortran compiler (like for MOPAC7 in biology/mopac), force it here too. @ text @d1 1 a1 1 # $NetBSD: Makefile,v 1.10 2015/06/12 10:48:26 wiz Exp $ d4 1 a4 1 PKGREVISION= 5 @ 1.10 log @Recursive PKGREVISION bump for all packages mentioning 'perl', having a PKGNAME of p5-*, or depending such a package, for perl-5.22.0. @ text @d1 1 a1 1 # $NetBSD: Makefile,v 1.9 2014/12/11 22:06:08 joerg Exp $ d4 1 a4 1 PKGREVISION= 4 d14 1 @ 1.9 log @Don't depend on implicit ${PREFIX}/lib. @ text @d1 1 a1 1 # $NetBSD: Makefile,v 1.8 2014/05/29 23:35:17 wiz Exp $ d4 1 a4 1 PKGREVISION= 3 @ 1.8 log @Bump for perl-5.20.0. Do it for all packages that * mention perl, or * have a directory name starting with p5-*, or * depend on a package starting with p5- like last time, for 5.18, where this didn't lead to complaints. Let me know if you have any this time. @ text @d1 1 a1 1 # $NetBSD: Makefile,v 1.7 2013/07/03 14:48:00 ryoon Exp $ d15 1 a15 1 CONFIGURE_ARGS+= --with-libdirs="$(COMPILER_RPATH_FLAG)$(PREFIX)/lib" # fixme @ 1.7 log @Revbump from devel/libexecinfo/builtin.mk. @ text @d1 1 a1 1 # $NetBSD: Makefile,v 1.6 2013/05/31 12:39:39 wiz Exp $ d4 1 a4 1 PKGREVISION= 2 @ 1.6 log @Bump all packages for perl-5.18, that a) refer 'perl' in their Makefile, or b) have a directory name of p5-*, or c) have any dependency on any p5-* package Like last time, where this caused no complaints. @ text @d1 1 a1 1 # $NetBSD: Makefile,v 1.5 2013/04/06 14:09:32 rodent Exp $ d4 1 a4 1 PKGREVISION= 1 @ 1.5 log @Various MASTER_SITES-related fixes. @ text @d1 1 a1 1 # $NetBSD: Makefile,v 1.4 2013/04/01 22:23:17 asau Exp $ d4 1 @ 1.4 log @Leave a note about Tk dependency so that the story doesn't repeat. Skip interpreter check for tkmolrender. @ text @d1 1 a1 1 # $NetBSD: Makefile,v 1.3 2013/04/01 18:39:05 asau Exp $ d5 1 a5 1 MASTER_SITES= $(MASTER_SITE_SOURCEFORGE:=mpqc/) @ 1.3 log @Revert. It doesn't require Tk to be functional. @ text @d1 1 a1 1 # $NetBSD: Makefile,v 1.2 2013/04/01 08:30:06 sbd Exp $ d27 2 d30 1 @ 1.2 log @Uses wish at runtime. @ text @d1 1 a1 1 # $NetBSD: Makefile,v 1.1.1.1 2013/03/16 12:43:26 asau Exp $ d17 1 a17 1 USE_TOOLS+= perl:run wish:run @ 1.1 log @Initial revision @ text @d1 1 a1 1 # $NetBSD$ d17 1 a17 1 USE_TOOLS+= perl:run @ 1.1.1.1 log @Import MPQC 2.3.1 as biology/mpqc MPQC is the Massively Parallel Quantum Chemistry Program. It computes properties of atoms and molecules from first principles using the time independent Schroedinger equation. It runs on a wide range of architectures ranging from single many-core computers to massively parallel computers. Its design is object oriented, using the C++ programming language. Capabilities * Closed shell, unrestricted and general restricted open shell Hartree-Fock energies and gradients * Closed shell, unrestricted and general restricted open shell density functional theory energies and gradients * Second order open shell perturbation theory (OPT2[2]) and Z-averaged perturbation theory (ZAPT2) energies. * Second order closed shell Moller-Plesset perturbation theory energies and gradients. * Second order Moller-Plesset perturbation theory including an R12/F12 correlation factor. Energies of closed- and open-shell systems are supported. * Explicitly-correlated R12/F12 coupled-cluster methods via interface to Psi3 code and via native (experimental) implementation. * Explicitly-correlated multireference methods (MRCI, CASPT2) via interfaces to GAMESS and MOLCAS codes. * Robust internal coordinate geometry optimizer that efficiently optimizes molecules with many degrees of freedom. Nearly arbitrary internal coordinate constraints can be handled. @ text @@