FEDORA-2018-98dec7c390 created by rathann 3 years ago for Fedora 27
stable
Minor bugs fixed.
New tool to compute the thermochemistry properties : Display window/Animation/Vibration
Global and local reactivity indices can be calculated by Finite Difference or Frontier Molecular Orbitals : Display window/Reactvity Indices.
2018 Windows version of Gamess supported (Install Gamess in C:\Users\Public\gamess-64 and  copy or rename gamess.2018-R1-pgi.exe in gamess.11-64.exe )
Several new crystallography tools have been implemented. Gabedit can now :
    Read CIF file.
    Build SuperCell.
    Build Slab.
    Build Cluster using Wulff construction.
    Export structure in CIF file (with or without symmetry operators).
    Reduce Cell to primitive, Niggli or Delaunay one.
    Compute space group & symmetry operators.
    Standardize cell (to conventional or to primitive).
    Generate k-points along high symmetry lines, for band structure calculations.
    Get a prototype crystal from a database implemented in Gabedit.
    They are available by selecting "Crystallography" from "Draw window" menu. References list used to implement these tools can be obtained from: Draw window/Crystallography/Help& references.
Gabedit can now compute local vibrationnal modes. The implemented method is that described in Christoph R. Jacob & Markus Riher , J. Chem Phys. 130 (2009) 084106 and Xiaolu Cheng, Justin J. Talbot, and in Ryan P. Steele, J. Chem. Phys. 145 (2016) 124112

How to install

sudo dnf upgrade --advisory=FEDORA-2018-98dec7c390

This update has been submitted for testing by rathann.

3 years ago

This update has been pushed to testing.

3 years ago

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

3 years ago

This update has been submitted for batched by rathann.

3 years ago

This update has been submitted for stable by bodhi.

3 years ago

This update has been pushed to stable.

3 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
3 years ago
in testing
3 years ago
in stable
3 years ago
BZ#1643659 gabedit-2.5.1 is available
0
0

Automated Test Results