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CVS log for pkgsrc/biology/mpqc/Makefile

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Default branch: MAIN


Revision 1.20 / (download) - annotate - [select for diffs], Tue Jun 28 11:31:00 2022 UTC (17 months, 1 week ago) by wiz
Branch: MAIN
CVS Tags: pkgsrc-2023Q3-base, pkgsrc-2023Q3, pkgsrc-2023Q2-base, pkgsrc-2023Q2, pkgsrc-2023Q1-base, pkgsrc-2023Q1, pkgsrc-2022Q4-base, pkgsrc-2022Q4, pkgsrc-2022Q3-base, pkgsrc-2022Q3, HEAD
Changes since 1.19: +2 -2 lines
Diff to previous 1.19 (colored)

*: recursive bump for perl 5.36

Revision 1.19 / (download) - annotate - [select for diffs], Mon May 24 19:49:11 2021 UTC (2 years, 6 months ago) by wiz
Branch: MAIN
CVS Tags: pkgsrc-2022Q2-base, pkgsrc-2022Q2, pkgsrc-2022Q1-base, pkgsrc-2022Q1, pkgsrc-2021Q4-base, pkgsrc-2021Q4, pkgsrc-2021Q3-base, pkgsrc-2021Q3, pkgsrc-2021Q2-base, pkgsrc-2021Q2
Changes since 1.18: +2 -2 lines
Diff to previous 1.18 (colored)

*: recursive bump for perl 5.34

Revision 1.18 / (download) - annotate - [select for diffs], Mon Oct 12 21:51:58 2020 UTC (3 years, 1 month ago) by bacon
Branch: MAIN
CVS Tags: pkgsrc-2021Q1-base, pkgsrc-2021Q1, pkgsrc-2020Q4-base, pkgsrc-2020Q4
Changes since 1.17: +3 -4 lines
Diff to previous 1.17 (colored)

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

Revision 1.17 / (download) - annotate - [select for diffs], Mon Aug 31 18:06:39 2020 UTC (3 years, 3 months ago) by wiz
Branch: MAIN
CVS Tags: pkgsrc-2020Q3-base, pkgsrc-2020Q3
Changes since 1.16: +2 -2 lines
Diff to previous 1.16 (colored)

*: bump PKGREVISION for perl-5.32.

Revision 1.16 / (download) - annotate - [select for diffs], Sat Nov 2 22:09:00 2019 UTC (4 years, 1 month ago) by rillig
Branch: MAIN
CVS Tags: pkgsrc-2020Q2-base, pkgsrc-2020Q2, pkgsrc-2020Q1-base, pkgsrc-2020Q1, pkgsrc-2019Q4-base, pkgsrc-2019Q4
Changes since 1.15: +8 -8 lines
Diff to previous 1.15 (colored)

biology: align variable assignments

pkglint -Wall -F --only aligned --only indent -r

Revision 1.15 / (download) - annotate - [select for diffs], Sun Aug 11 13:18:00 2019 UTC (4 years, 3 months ago) by wiz
Branch: MAIN
CVS Tags: pkgsrc-2019Q3-base, pkgsrc-2019Q3
Changes since 1.14: +2 -2 lines
Diff to previous 1.14 (colored)

Bump PKGREVISIONs for perl 5.30.0

Revision 1.14 / (download) - annotate - [select for diffs], Wed Aug 22 09:42:59 2018 UTC (5 years, 3 months ago) by wiz
Branch: MAIN
CVS Tags: pkgsrc-2019Q2-base, pkgsrc-2019Q2, pkgsrc-2019Q1-base, pkgsrc-2019Q1, pkgsrc-2018Q4-base, pkgsrc-2018Q4, pkgsrc-2018Q3-base, pkgsrc-2018Q3
Changes since 1.13: +2 -2 lines
Diff to previous 1.13 (colored)

Recursive bump for perl5-5.28.0

Revision 1.13 / (download) - annotate - [select for diffs], Mon Jan 1 01:16:43 2018 UTC (5 years, 11 months ago) by rillig
Branch: MAIN
CVS Tags: pkgsrc-2018Q2-base, pkgsrc-2018Q2, pkgsrc-2018Q1-base, pkgsrc-2018Q1
Changes since 1.12: +4 -4 lines
Diff to previous 1.12 (colored)

Cleanup: replace curly braces with parentheses.

Revision 1.12 / (download) - annotate - [select for diffs], Sat Jul 9 06:37:51 2016 UTC (7 years, 5 months ago) by wiz
Branch: MAIN
CVS Tags: pkgsrc-2017Q4-base, pkgsrc-2017Q4, pkgsrc-2017Q3-base, pkgsrc-2017Q3, pkgsrc-2017Q2-base, pkgsrc-2017Q2, pkgsrc-2017Q1-base, pkgsrc-2017Q1, pkgsrc-2016Q4-base, pkgsrc-2016Q4, pkgsrc-2016Q3-base, pkgsrc-2016Q3
Changes since 1.11: +2 -2 lines
Diff to previous 1.11 (colored)

Bump PKGREVISION for perl-5.24.0 for everything mentioning perl.

Revision 1.11 / (download) - annotate - [select for diffs], Sun Jan 3 23:08:34 2016 UTC (7 years, 11 months ago) by asau
Branch: MAIN
CVS Tags: pkgsrc-2016Q2-base, pkgsrc-2016Q2, pkgsrc-2016Q1-base, pkgsrc-2016Q1
Changes since 1.10: +3 -2 lines
Diff to previous 1.10 (colored)

If we have started forcing another Fortran compiler (like for MOPAC7
in biology/mopac), force it here too.

Revision 1.10 / (download) - annotate - [select for diffs], Fri Jun 12 10:48:26 2015 UTC (8 years, 5 months ago) by wiz
Branch: MAIN
CVS Tags: pkgsrc-2015Q4-base, pkgsrc-2015Q4, pkgsrc-2015Q3-base, pkgsrc-2015Q3, pkgsrc-2015Q2-base, pkgsrc-2015Q2
Changes since 1.9: +2 -2 lines
Diff to previous 1.9 (colored)

Recursive PKGREVISION bump for all packages mentioning 'perl',
having a PKGNAME of p5-*, or depending such a package,
for perl-5.22.0.

Revision 1.9 / (download) - annotate - [select for diffs], Thu Dec 11 22:06:08 2014 UTC (8 years, 11 months ago) by joerg
Branch: MAIN
CVS Tags: pkgsrc-2015Q1-base, pkgsrc-2015Q1, pkgsrc-2014Q4-base, pkgsrc-2014Q4
Changes since 1.8: +2 -2 lines
Diff to previous 1.8 (colored)

Don't depend on implicit ${PREFIX}/lib.

Revision 1.8 / (download) - annotate - [select for diffs], Thu May 29 23:35:17 2014 UTC (9 years, 6 months ago) by wiz
Branch: MAIN
CVS Tags: pkgsrc-2014Q3-base, pkgsrc-2014Q3, pkgsrc-2014Q2-base, pkgsrc-2014Q2
Changes since 1.7: +2 -2 lines
Diff to previous 1.7 (colored)

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.

Revision 1.7 / (download) - annotate - [select for diffs], Wed Jul 3 14:48:00 2013 UTC (10 years, 5 months ago) by ryoon
Branch: MAIN
CVS Tags: pkgsrc-2014Q1-base, pkgsrc-2014Q1, pkgsrc-2013Q4-base, pkgsrc-2013Q4, pkgsrc-2013Q3-base, pkgsrc-2013Q3
Changes since 1.6: +2 -2 lines
Diff to previous 1.6 (colored)

Revbump from devel/libexecinfo/builtin.mk.

Revision 1.6 / (download) - annotate - [select for diffs], Fri May 31 12:39:39 2013 UTC (10 years, 6 months ago) by wiz
Branch: MAIN
CVS Tags: pkgsrc-2013Q2-base, pkgsrc-2013Q2
Changes since 1.5: +2 -1 lines
Diff to previous 1.5 (colored)

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.

Revision 1.5 / (download) - annotate - [select for diffs], Sat Apr 6 14:09:32 2013 UTC (10 years, 8 months ago) by rodent
Branch: MAIN
Changes since 1.4: +2 -2 lines
Diff to previous 1.4 (colored)

Various MASTER_SITES-related fixes.

Revision 1.4 / (download) - annotate - [select for diffs], Mon Apr 1 22:23:17 2013 UTC (10 years, 8 months ago) by asau
Branch: MAIN
Changes since 1.3: +4 -1 lines
Diff to previous 1.3 (colored)

Leave a note about Tk dependency so that the story doesn't repeat.
Skip interpreter check for tkmolrender.

Revision 1.3 / (download) - annotate - [select for diffs], Mon Apr 1 18:39:05 2013 UTC (10 years, 8 months ago) by asau
Branch: MAIN
Changes since 1.2: +2 -2 lines
Diff to previous 1.2 (colored)

Revert. It doesn't require Tk to be functional.

Revision 1.2 / (download) - annotate - [select for diffs], Mon Apr 1 08:30:06 2013 UTC (10 years, 8 months ago) by sbd
Branch: MAIN
CVS Tags: pkgsrc-2013Q1-base, pkgsrc-2013Q1
Changes since 1.1: +2 -2 lines
Diff to previous 1.1 (colored)

Uses wish at runtime.

Revision 1.1.1.1 / (download) - annotate - [select for diffs] (vendor branch), Sat Mar 16 12:43:26 2013 UTC (10 years, 8 months ago) by asau
Branch: TNF
CVS Tags: pkgsrc-base
Changes since 1.1: +0 -0 lines
Diff to previous 1.1 (colored)

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.

Revision 1.1 / (download) - annotate - [select for diffs], Sat Mar 16 12:43:26 2013 UTC (10 years, 8 months ago) by asau
Branch: MAIN

Initial revision

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