Difference between revisions of "Latest changes"
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| − | !colspan="6"|Latest revision: | + | !colspan="6"|Latest revision: 1135 |
| + | |- | ||
| + | |05/12/2022 | ||
| + | |Fixed some issues with qcore calcs | ||
|- | |- | ||
|04/26/2022 | |04/26/2022 | ||
Revision as of 11:03, 12 May 2022
| Latest revision: 1135 | |||||
|---|---|---|---|---|---|
| 05/12/2022 | Fixed some issues with qcore calcs | ||||
| 04/26/2022 | Bugfix in utils and improved performace hl calcs | ||||
| 04/13/2022 | Removed STOP in diag.f. | ||||
| 03/17/2022 | Bugfix in final.sh. | ||||
| 03/11/2022 | Interface with Gaussian 16. | ||||
| 02/03/2022 | Min and Max temperatures for the kinetics set to 100 K and 9999 K, respectively. | ||||
| 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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