Difference between revisions of "Latest changes"

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|Bugfixes in Python scripts that read inputfile (charge and long mopac inputs not read correctly).   
|Bugfixes in Python scripts that read inputfile (charge and long mopac inputs were not read correctly).   

Revision as of 07:16, 10 December 2021

Latest revision: 1127
12/10/2021 Bugfixes in Python scripts that read inputfile (charge and long mopac inputs were not read correctly).
12/01/2021 Bugfix in LocateTS.py.
11/18/2021 Bugfix in ChemKnow. Improved torsional search
11/16/2021 ChemKnow and barrierless search improved. Tutorial updated
11/10/2021 Tutorial updated and amk-tools described
10/17/2021 update tables with the geometry orientation for normal mode calcls in FINALDIR (low-level one). Tutorial updated
10/16/2021 Tutorial updated
10/02/2021 Tutorial updated
09/25/2021 References updated in tutorial and wiki
09/17/2021 tutorial updated and select.sh now exectuted from WRKDIR
09/06/2021 Max no. of species in population.pdf set to 20
07/26/2021 Bugfixes in FINAL and max no. of TSs in Energy Profile set to 100
07/24/2021 Bugfixes in screening
07/23/2021 Barrierless process are now included in the search (not in the kinetics)
06/25/2021 Screening and rxnetwork build optimized. Adaptive selection of temp in MD optimized.
06/18/2021 Bugfix in select_assoc script
06/17/2021 Systems with charge can now be modeled with ChemKnow and BXDE
04/06/2021 Bugfixes in irc_analysis.sh (mopac2021) and Heuristics (crossed bonds)
05/28/2021 New keyword Use_LET for mopac TS optimizations
05/27/2021 New keywords (recalc and Hookean) and improved efficiency
05/14/2021 ChemKnow improved and calcfc in g09 ts opt calcs
05/10/2021 keyword tight_ts and bug in bxde
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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