CVS log for pkgsrc/biology/mpqc/distinfo
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Default branch: MAIN
Revision 1.5: download - view: text, markup, annotated - select for diffs
Tue Oct 26 10:03:41 2021 UTC (3 years, 1 month ago) by nia
Branches: MAIN
CVS tags: pkgsrc-2024Q3-base,
pkgsrc-2024Q3,
pkgsrc-2024Q2-base,
pkgsrc-2024Q2,
pkgsrc-2024Q1-base,
pkgsrc-2024Q1,
pkgsrc-2023Q4-base,
pkgsrc-2023Q4,
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,
pkgsrc-2022Q2-base,
pkgsrc-2022Q2,
pkgsrc-2022Q1-base,
pkgsrc-2022Q1,
pkgsrc-2021Q4-base,
pkgsrc-2021Q4,
HEAD
Diff to: previous 1.4: preferred, colored
Changes since revision 1.4: +2 -2
lines
biology: Replace RMD160 checksums with BLAKE2s checksums
All checksums have been double-checked against existing RMD160 and
SHA512 hashes
Revision 1.4: download - view: text, markup, annotated - select for diffs
Thu Oct 7 13:19:40 2021 UTC (3 years, 2 months ago) by nia
Branches: MAIN
Diff to: previous 1.3: preferred, colored
Changes since revision 1.3: +1 -2
lines
biology: Remove SHA1 hashes for distfiles
Revision 1.3: download - view: text, markup, annotated - select for diffs
Mon Nov 2 18:42:22 2015 UTC (9 years, 1 month ago) by agc
Branches: MAIN
CVS tags: pkgsrc-2021Q3-base,
pkgsrc-2021Q3,
pkgsrc-2021Q2-base,
pkgsrc-2021Q2,
pkgsrc-2021Q1-base,
pkgsrc-2021Q1,
pkgsrc-2020Q4-base,
pkgsrc-2020Q4,
pkgsrc-2020Q3-base,
pkgsrc-2020Q3,
pkgsrc-2020Q2-base,
pkgsrc-2020Q2,
pkgsrc-2020Q1-base,
pkgsrc-2020Q1,
pkgsrc-2019Q4-base,
pkgsrc-2019Q4,
pkgsrc-2019Q3-base,
pkgsrc-2019Q3,
pkgsrc-2019Q2-base,
pkgsrc-2019Q2,
pkgsrc-2019Q1-base,
pkgsrc-2019Q1,
pkgsrc-2018Q4-base,
pkgsrc-2018Q4,
pkgsrc-2018Q3-base,
pkgsrc-2018Q3,
pkgsrc-2018Q2-base,
pkgsrc-2018Q2,
pkgsrc-2018Q1-base,
pkgsrc-2018Q1,
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,
pkgsrc-2016Q2-base,
pkgsrc-2016Q2,
pkgsrc-2016Q1-base,
pkgsrc-2016Q1,
pkgsrc-2015Q4-base,
pkgsrc-2015Q4
Diff to: previous 1.2: preferred, colored
Changes since revision 1.2: +2 -1
lines
Add SHA512 digests for distfiles for biology category.
Existing SHA1 digests verified, all found to be the same on the
machine holding the existing distfiles (morden). Existing SHA1
digests retained for now as an audit trail.
Revision 1.2: download - view: text, markup, annotated - select for diffs
Fri Nov 29 12:53:26 2013 UTC (11 years ago) by joerg
Branches: MAIN
CVS tags: pkgsrc-2015Q3-base,
pkgsrc-2015Q3,
pkgsrc-2015Q2-base,
pkgsrc-2015Q2,
pkgsrc-2015Q1-base,
pkgsrc-2015Q1,
pkgsrc-2014Q4-base,
pkgsrc-2014Q4,
pkgsrc-2014Q3-base,
pkgsrc-2014Q3,
pkgsrc-2014Q2-base,
pkgsrc-2014Q2,
pkgsrc-2014Q1-base,
pkgsrc-2014Q1,
pkgsrc-2013Q4-base,
pkgsrc-2013Q4
Diff to: previous 1.1: preferred, colored
Changes since revision 1.1: +2 -2
lines
Fix extraction of rpath options from Fortran linker.
Revision 1.1.1.1 (vendor branch): download - view: text, markup, annotated - select for diffs
Sat Mar 16 12:43:26 2013 UTC (11 years, 8 months ago) by asau
Branches: TNF
CVS tags: pkgsrc-base,
pkgsrc-2013Q3-base,
pkgsrc-2013Q3,
pkgsrc-2013Q2-base,
pkgsrc-2013Q2,
pkgsrc-2013Q1-base,
pkgsrc-2013Q1
Diff to: previous 1.1: preferred, colored
Changes since revision 1.1: +0 -0
lines
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 - view: text, markup, annotated - select for diffs
Sat Mar 16 12:43:26 2013 UTC (11 years, 8 months ago) by asau
Branches: MAIN
Initial revision
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