./biology/gabedit, Graphical User Interface to computational chemistry packages

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Branch: CURRENT, Version: 2.4.8nb12, Package name: gabedit-2.4.8nb12, Maintainer: asau

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).


Required to run:
[graphics/gtkglext] [x11/gtk2]

Required to build:
[pkgtools/x11-links] [x11/xcb-proto] [x11/fixesproto4] [pkgtools/cwrappers] [x11/xorgproto]

Master sites:

Filesize: 1945.677 KB

Version history: (Expand)


CVS history: (Expand)


   2021-12-08 17:07:18 by Adam Ciarcinski | Files touched by this commit (3063)
Log message:
revbump for icu and libffi
   2021-10-26 12:03:45 by Nia Alarie | Files touched by this commit (73)
Log message:
biology: Replace RMD160 checksums with BLAKE2s checksums

All checksums have been double-checked against existing RMD160 and
SHA512 hashes
   2021-10-07 15:19:44 by Nia Alarie | Files touched by this commit (73)
Log message:
biology: Remove SHA1 hashes for distfiles
   2020-08-17 22:20:41 by Leonardo Taccari | Files touched by this commit (2202)
Log message:
*: revbump after fontconfig bl3 changes (libuuid removal)
   2020-03-10 23:11:24 by Thomas Klausner | Files touched by this commit (1681) | Package updated
Log message:
librsvg: update bl3.mk to remove libcroco in rust case

recursive bump for the dependency change
   2020-03-08 17:51:54 by Thomas Klausner | Files touched by this commit (2833)
Log message:
*: recursive bump for libffi
   2020-01-26 06:26:29 by Roland Illig | Files touched by this commit (189)
Log message:
all: migrate some SourceForge homepage URLs back from https to http

https://mail-index.netbsd.org/pkgsrc-changes/2020/01/18/msg205146.html

In the above commit, the homepage URLs were migrated from http to https,
assuming that SourceForge would use the same host names for both http and
https connections. This assumption was wrong. Their documentation at
https://sourceforge.net/p/forge/documentation/Custom%20VHOSTs/ states
that the https URLs use the domain sourceforge.io instead.

To make the homepages from the above commit reachable again, pkglint has
been extended to check for reachable homepages. This check is only
enabled when the --network command line option is given.

Each of the homepages that referred to https://$project.sourceforge.net
before was migrated to https://$project.sourceforge.io (27), and if that
was not reachable, to the fallback URL http://$project.sourceforge.net
(163).
   2020-01-19 00:36:14 by Roland Illig | Files touched by this commit (3046)
Log message:
all: migrate several HOMEPAGEs to https

pkglint --only "https instead of http" -r -F

With manual adjustments afterwards since pkglint 19.4.4 fixed a few
indentations in unrelated lines.

This mainly affects projects hosted at SourceForce, as well as
freedesktop.org, CTAN and GNU.