Difference between revisions of "Latest changes"

Revision as of 16:50, 6 May 2021

Latest revision: 1033
05/02/2021	kinetics module improved and bugs corrected
04/07/2021	in tors.sh do not consider rotation about bonds that belong to a ring
03/16/2021	mopac calculator updated to ase3.21.1
03/14/2021	Bugfixes
02/15/2021	2021 release. Revision 1007--> qcore high-level calcs available
10/20/2020	linked_paths in python and 1D rotors in rrkm
10/18/2020	bug fix in linked_paths.sh
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 Fragmented molecules are no longer valid.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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