CVS log for pkgsrc/biology/gabedit/distinfo
Up to [cvs.NetBSD.org] / pkgsrc / biology / gabedit
Request diff between arbitrary revisions
Keyword substitution: kv
Default branch: MAIN
Revision 1.5: download - view: text, markup, annotated - select for diffs
Tue Oct 26 10:03:39 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 13:19:39 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
Sat Dec 21 23:28:02 2019 UTC (4 years, 11 months ago) by joerg
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
Diff to: previous 1.2: preferred, colored
Changes since revision 1.2: +2 -1
lines
Don't hardcode libgomp, but use -fopenmp for linking. Fixes clang with
libomp.
Revision 1.2: download - view: text, markup, annotated - select for diffs
Mon Nov 2 18:42:21 2015 UTC (9 years, 1 month ago) by agc
Branches: MAIN
CVS tags: 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 1.1: preferred, colored
Changes since revision 1.1: +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 1.1.1.1 (vendor branch): download - view: text, markup, annotated - select for diffs
Wed Jul 22 19:05:10 2015 UTC (9 years, 4 months ago) by asau
Branches: TNF
CVS tags: pkgsrc-base,
pkgsrc-2015Q3-base,
pkgsrc-2015Q3
Diff to: previous 1.1: preferred, colored
Changes since revision 1.1: +0 -0
lines
Import Gabedit 2.4.8 as biology/gabedit.
Gabedit is a graphical user interface to computational chemistry
packages like Gamess-US, Gaussian, Molcas, Molpro, MPQC,
OpenMopac, Orca, PCGamess and Q-Chem.
It can display a variety of calculation results including
support for most major molecular file formats.
The advanced "Molecule Builder" allows to rapidly sketch in
molecules and examine them in 3D. Graphics can be exported to
various formats, including animations.
Major features
* Gabedit can create input file for GAMESS(US), GAUSSIAN,
MOLCAS, MOLPRO , MPQC, OpenMopac, Orca, PCGamess and Q-Chem.
* Gabedit can graphically display a variety of Gamess-US,
Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess,
Q-Chem, (partially) ErgoSCF and (partially) ADF calculation
results, including the following:
+ Molecular orbitals.
+ Surfaces from the electron density, electrostatic
potential, NMR shielding density, and other properties.
+ Surfaces may be displayed in solid, translucent and wire
mesh modes. they are can be colorcoded by a separate property.
+ Contours (colorcoded), Planes colorcoded, Dipole. XYZ axes
and the principal axes of the molecule.
+ Animation of the normal modes corresponding to vibrational
frequencies.
+ Animation of the rotation of geometry, surfaces, contours,
planes colorcoded, xyz and the principal axes of the molecule.
+ Animation of contours, Animation of planes colorcoded.
* Gabedit can display UV-Vis, IR and Raman computed spectra.
* Gabedit can generate a povray file for geometry (including
hydrogen's bond),surfaces (including colorcoded surfaces),
contours, planes colorcoded.
* Gabedit can save picture in BMP, JPEG, PNG, PPM and PS format.
* Gabedit can generate automatically a series of pictures
for animation (vibration, geometry convergence, rotation, contours,
planes colorcoded).
* Simulated Annealing with Molecular Dynamics is implemented in Gabedit
(using Amber 99 molecular mechanics parameters).
Revision 1.1: download - view: text, markup, annotated - select for diffs
Wed Jul 22 19:05:10 2015 UTC (9 years, 4 months ago) by asau
Branches: MAIN
Initial revision
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