stable

gabedit-2.5.0-1.fc25

FEDORA-2017-e923985870 created by rathann 6 years ago for Fedora 25
  • Minor bugs fixed.
  • New tools for VASP :
    • read geometries (Optimization or M. Dynamic) from VASP OUTCAR file
    • read geometry from VASP POSCAR file.
    • Create VASP POSCAR file.
    • Read dielectric function from a VASP xml file and compute optic properties : the refractive index n(w), the extinction coefficient k(w), the absorption coefficient alpha(w), the reflectivity R(w), the energy loss spectrum L(w), and the optical conductivity sigma(w).
    • read data from vasprun.xml and plot DOS, pDOS and, Bands structures
  • Gabedit can now read the hessian from .hess orca file. After reading of the hessian, Gabedit compute frequencies, modes and effective masses.
  • Export in CChemI : update
  • Tv accepted (used by Gaussian and Mopac for periodic system). Using Tv, Gabedit can generate other cells
  • deMon2k is now supported (Thanks to Dennis Salahub, Mauricio Chagas da Silva, Jonathan Kung and Morteza Chehelamirani for their suggestions, corrections, comments,...)
  • Gabedit can now compute the anharmonic spectrum by QM/MMFF94 method using iGVPT2 program. Gabedit can read the harmonic and anharmonic spectra from an iGVPT2 output file.
  • Energy, geometry optimization, MD, MD Conformations search by MMFF94, MMFF94s, UFF and Ghemical potentials are now supported by Gabedit via Open Babel.
  • Energy, geometry optimization, MD, MD Conformations search using your own program (potential) are now supported. DFTB+ is supported via this new tool.

How to install

Updates may require up to 24 hours to propagate to mirrors. If the following command doesn't work, please retry later:

sudo dnf upgrade --refresh --advisory=FEDORA-2017-e923985870

This update has been submitted for testing by rathann.

6 years ago

This update has been pushed to testing.

6 years ago

This update has reached 7 days in testing and can be pushed to stable now if the maintainer wishes

6 years ago

This update has been submitted for stable by rathann.

6 years ago

This update has been pushed to stable.

6 years ago

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Metadata
Type
enhancement
Severity
low
Karma
0
Signed
Content Type
RPM
Test Gating
Settings
Unstable by Karma
-2
Stable by Karma
2
Stable by Time
disabled
Dates
submitted
6 years ago
in testing
6 years ago
in stable
6 years ago
BZ#1469316 gabedit-250 is available
0
0

Automated Test Results