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Issues: ZimmermanGroup/pyGSM

tests and CI
#31 opened May 29, 2021 by stenczelt
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26 Open 15 Closed
26 Open 15 Closed
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Issues list

Improve robustness to electronic structure errors
#66 opened Sep 25, 2024 by joshkamm
Fix units in manage_xyz.write_std_multixyz
#65 opened Sep 5, 2024 by joshkamm
1 task
@joshkamm
1
pkg_resources error on python 3.11
#62 opened Jun 18, 2024 by joshkamm
Constrained DFT
#58 opened Apr 19, 2024 by joshkamm
3 of 6 tasks
1
@joshkamm
Stop growing string iterations when eignevector following starts
#57 opened Mar 16, 2024 by shoubhikraj
1
Which paper did you refer to?
#56 opened Jan 20, 2024 by XABxab123
1
Errors when running pyGSM with Orca 5
#55 opened Jan 11, 2024 by tanoury1
pyGSM question about eigenvector following
#54 opened Nov 3, 2023 by shoubhikraj
update examples to reflect project restructuring
#53 opened Aug 30, 2023 by joshkamm
SE xtb job with submission to cluster via SGE scheduler
#52 opened Aug 18, 2023 by tanoury1
1
addtr
#48 opened May 11, 2023 by maartensandbox
2
Cryptic error message when fragments in xyz file have intermixed indices
#47 opened Mar 17, 2023 by joshkamm
@joshkamm
2
What's the difference between covalent_radius and bond_radius?
#44 opened Mar 13, 2023 by LiuCMU
pyGSM requires xib, although it is installed and is not requested
#43 opened Jan 16, 2023 by mit-eremin
1
Seam path.. using PyGSM
#42 opened Mar 2, 2022 by cguemade31
Choose step size with DE-GSM
#39 opened Jan 24, 2022 by RaphaelRobidas
Instability with large max_opt_steps
#37 opened Dec 13, 2021 by RaphaelRobidas
1
GSM Command Import Errors
#36 opened Nov 15, 2021 by dustinrb
1
Frozen_atom is buggy in current version
#33 opened Jun 4, 2021 by ms860309
tests and CI
#31 opened May 29, 2021 by stenczelt
2
coordinate systems and relation to geomeTRIC
#30 opened May 29, 2021 by stenczelt
6
Support different Hamiltonian for xTB level of theory
#28 opened May 18, 2021 by awvwgk
2
Package for conda and/or pip
#27 opened May 18, 2021 by awvwgk
2
How to run pyGSM
#22 opened Apr 30, 2021 by small-bamboo
4
external calculator interface
#13 opened Jan 10, 2021 by stenczelt
4
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