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sci-chemistry/nwchem

Delivering High-Performance Computational Chemistry to Science

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  • nwchem-6.5_p26243-r7
    ~x86 ~amd64
    blas cuda doc examples infiniband int64 lapack mrcc nwchem-tests openmp python scalapack python_targets_python2_7

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  • nwchem-6.3_p2-r1
    ~x86 ~amd64
    blas mpi doc examples nwchem-tests openmp mrcc python python_targets_python2_7

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ChangeLog

# ChangeLog for sci-chemistry/nwchem
# Copyright 1999-2015 Gentoo Foundation; Distributed under the GPL v2
# $Id$

*nwchem-6.5_p26243-r7 (02 Mar 2015)

02 Mar 2015; Honza Macháček <Hloupy.Honza@centrum.cz>
-nwchem-6.5_p26243-r6.ebuild, +nwchem-6.5_p26243-r7.ebuild:
2 more upstream patches added (Hnd_rys and Tddft_grad)

*nwchem-6.5_p26243-r6 (16 Feb 2015)

16 Feb 2015; Honza Macháček <Hloupy.Honza@centrum.cz>
-nwchem-6.5_p26243-r5.ebuild, +nwchem-6.5_p26243-r6.ebuild,
+files/nwchem-6.5-icosahedron_zcoord.patch:
2 new upstream patches added (Dmapp_inc and Print1e), limit for internal
coordinates increased to accomodate icosahedral clusters

*nwchem-6.5_p26243-r5 (15 Jan 2015)

15 Jan 2015; Honza Macháček <Hloupy.Honza@centrum.cz>
-nwchem-6.5_p26243-r4.ebuild, +nwchem-6.5_p26243-r5.ebuild:
Added -lstdc++ to CUDA libraries, now CUDA support (used in TCE only)
compiles

*nwchem-6.5_p26243-r4 (05 Jan 2015)

05 Jan 2015; Honza Macháček <Hloupy.Honza@centrum.cz>
-nwchem-6.5_p26243-r3.ebuild, +nwchem-6.5_p26243-r4.ebuild:
2 new upstream patches added, USE_NOIO unset (disables semidirect
calculations, introduced by mistake)

*nwchem-6.5_p26243-r3 (17 Dec 2014)

17 Dec 2014; Honza Macháček <Hloupy.Honza@centrum.cz>
-nwchem-6.5_p26243-r2.ebuild, +nwchem-6.5_p26243-r3.ebuild:
Use tc-getPKG_CONFIG from toolchain-funcs.eclass instead of plain pkg-config;
correct dep for pkgconfig to virtual; correct the pkgconfig names of
libraries for the int64 versions; remove mpi USE flag, MPI is mandatory
in the 6.5 version

*nwchem-6.5_p26243-r2 (09 Dec 2014)

09 Dec 2014; Honza Macháček <Hloupy.Honza@centrum.cz>
-nwchem-6.5_p26243-r1.ebuild, +nwchem-6.5_p26243-r2.ebuild, metadata.xml:
One more correction of 64 vs 32 bit integers handling in
sci-chemistry/nwchem-6.5_p26243. OpenMP support enabled, as well as some
advanced methods not compiled by default.

*nwchem-6.5_p26243-r1 (12 Nov 2014)

12 Nov 2014; Honza Macháček <Hloupy.Honza@centrum.cz>
-nwchem-6.5_p26243.ebuild, +nwchem-6.5_p26243-r1.ebuild:
Handling of 32-bit versus 64-bit integers in
sci-chemistry/nwchem-6.5_p26243-r1 corrected.

*nwchem-6.5_p26243 (11 Nov 2014)

11 Nov 2014; Honza Macháček <Hloupy.Honza@centrum.cz>
+nwchem-6.5_p26243.ebuild, +files/nwchem-6.5-python_makefile.patch:
Version bump to sci-chemistry/nwchem-6.5_p26243. IUSE options expanded,
including those fore 64 bit integers and CUDA support. CCSDTQ and linear
response for CCSDT+ methods selected unconditionally for now.

16 Sep 2014; Christoph Junghans <ottxor@gentoo.org> nwchem-6.3_p2-r1.ebuild:
clean up

*nwchem-6.3_p2-r1 (07 Aug 2014)

07 Aug 2014; Honza Macháček <Hloupy.Honza@centrum.cz>
-nwchem-6.3-r1.ebuild, -nwchem-6.3-r2.ebuild, +nwchem-6.3_p2-r1.ebuild:
Changed versioning to use the package patchlevel versus the ebuild revision
properly. Compilation without MPI support tested and corrected. Options added
to compile with OpenMP (not sure if it has any effect, setting the compiler
flag only), to compile the large MRCC module skipped by default, and to build
against system BLAS.

19 Oct 2013; Honza Macháček <Hloupy.Honza@centrum.cz> nwchem-6.3-r2.ebuild:
Arranged for the TeX fonts creation in the sandbox. This time really.

*nwchem-6.3-r2 (19 Oct 2013)

19 Oct 2013; Honza Macháček <Hloupy.Honza@centrum.cz>
+nwchem-6.3-r2.ebuild:
Updated to 6.3 revision 2. The source directory name shortened to fit under
the length restrictions in the makefiles. Arranged for the TeX fonts creation
in the sandbox.

*nwchem-6.3-r1 (23 Jul 2013)

23 Jul 2013; Honza Macháček <Hloupy.Honza@centrum.cz> -nwchem-6.3.ebuild,
+nwchem-6.3-r1.ebuild, files/nwchem-6.1.1-adjust-dir-length.patch,
files/nwchem-6.1.1-makefile.patch, files/nwchem-6.1.1-nwchemrc.patch,
files/nwchem-6.1.1-python_makefile.patch, -files/nwchem-6.3-html_doc.patch,
+files/nwchem-6.3-r1-html_doc.patch:
Updated to 6.3-r1, python makefile patch cosmetically improved, the python
support linked properly to python2.

16 Jun 2013; Justin Lecher <jlec@gentoo.org> -nwchem-6.1.1.ebuild,
nwchem-6.3.ebuild:
Drop old; drop virtual/fortran as the eclass depends on it

04 Jun 2013; Justin Lecher <jlec@gentoo.org> nwchem-6.3.ebuild:
Fix for correct usage of new python eclasses

*nwchem-6.3 (30 May 2013)

30 May 2013; Honza Macháček <Hloupy.Honza@centrum.cz> +nwchem-6.3.ebuild,
+files/nwchem-6.3-html_doc.patch:
Version bumped to 6.3, adding the doc option attempted.

14 Mar 2013; François Bissey <francois.bissey@canterbury.ac.nz>
nwchem-6.1.1.ebuild:
Improving mpi linking. It will now work with openmpi as well.

03 Mar 2013; Justin Lecher <jlec@gentoo.org> nwchem-6.1.1.ebuild,
metadata.xml:
Move to EAPI=5 and clean ebuild syntax style

*nwchem-6.1.1 (02 Dec 2012)

02 Dec 2012; Alexey Shvetsov <alexxy@gentoo.org>
+files/nwchem-6.1.1-adjust-dir-length.patch,
+files/nwchem-6.1.1-makefile.patch, +files/nwchem-6.1.1-nwchemrc.patch,
+files/nwchem-6.1.1-python_makefile.patch, +metadata.xml,
+nwchem-6.1.1.ebuild:
[sci-chemistry/nwchem] Initial import from bug #393139. Mpi still doesnt work