Difference between revisions of "Latest changes"

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!colspan="6"|Latest revision: 987
!colspan="6"|Latest revision: 988
|tutorial updated and bug fixed in DVV.py
|tutorial updated and bug fixes in DVV.py

Revision as of 17:26, 14 October 2020

Latest revision: 988
10/14/2020 tutorial updated and bug fixes in DVV.py
10/05/2020 Density matrix read in freq calc (MOPAC) and new xtb parameters for better convergence
07/15/2020 Implemented interface with Entos Qcore
04/21/2020 Implemented ExtForce and fixed some bugs
01/28/2020 Simplified adjacency matrix from XYZ
01/21/2020 2020 version
12/02/2019 Bug in FINAL.sh
11/22/2019 Maximum number of paths set to 50 (in bbfs.f90).
11/16/2019 Check of input structure in amk.sh. Fragmented molecules are no longer valid.
09/16/2019 pdfs are now also generated in FINAL_HL
07/09/2019 if name of working dir is too long, name--->wrkdir
06/30/2019 amk acronym replaces old tsscds acronym
04/18/2019 MIT license
04/17/2019 The label of the starting min in the kmc simulations is in tsdirll/KMC/starting_minimum
04/15/2019 A bug in get_energy_g09_MP2.sh was corrected
04/01/2019 threads=1 has been added to the input files in the examples folder. The use of this keyword is highly recommented to avoid multhreading in MOPAC calculations for much better performance
03/01/2019 A bug in the kmc.f90 source file was corrected

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