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ZimmermanGroup
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pyGSM
Thermal and photochemical reaction path optimization and discovery
MIT License
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Choose direction of torsion driving coordinate
#63
TyBalduf
closed
1 week ago
0
pkg_resources error on python 3.11
#62
joshkamm
opened
3 weeks ago
0
Constrained DFT
#61
joshkamm
opened
2 months ago
0
added basic mecp test
#60
joshkamm
closed
2 months ago
0
MECP basic test
#59
joshkamm
closed
2 months ago
0
Constrained DFT
#58
joshkamm
opened
2 months ago
0
Stop growing string iterations when eignevector following starts
#57
shoubhikraj
opened
3 months ago
1
Which paper did you refer to?
#56
XABxab123
opened
5 months ago
1
Errors when running pyGSM with Orca 5
#55
tanoury1
opened
6 months ago
0
pyGSM question about eigenvector following
#54
shoubhikraj
opened
8 months ago
0
update examples to reflect project restructuring
#53
joshkamm
opened
10 months ago
0
SE xtb job with submission to cluster via SGE scheduler
#52
tanoury1
opened
10 months ago
1
migrating a couple functions from main python cli file to utilities
#51
joshkamm
closed
1 year ago
1
migrate a few functions from main python cli file to utilities
#50
joshkamm
closed
1 year ago
2
Cookiecutter experiment
#49
joshkamm
closed
1 year ago
2
addtr
#48
maartensandbox
opened
1 year ago
2
Cryptic error message when fragments in xyz file have intermixed indices
#47
joshkamm
opened
1 year ago
2
Update README.md to reflect update in conda behavior
#46
joshkamm
closed
1 year ago
0
installation issue - seems that conda interface changed
#45
joshkamm
closed
1 year ago
3
What's the difference between covalent_radius and bond_radius?
#44
LiuCMU
opened
1 year ago
0
pyGSM requires xib, although it is installed and is not requested
#43
mit-eremin
opened
1 year ago
1
Seam path.. using PyGSM
#42
cguemade31
opened
2 years ago
0
a few lines I forgot to delete
#41
achang67
closed
1 year ago
0
Orbital interpolation code, as well as other general nanoreactor-pyGS…
#40
achang67
closed
2 years ago
0
Choose step size with DE-GSM
#39
RaphaelRobidas
opened
2 years ago
0
Bug fix on an indent error.
#38
YuOZW
opened
2 years ago
0
Instability with large max_opt_steps
#37
RaphaelRobidas
opened
2 years ago
1
GSM Command Import Errors
#36
dustinrb
opened
2 years ago
1
Added solvation for xTB
#35
RaphaelRobidas
closed
2 years ago
1
Quick fix
#34
ms860309
opened
3 years ago
0
Frozen_atom is buggy in current version
#33
ms860309
opened
3 years ago
0
Fix lot of issues and bugs
#32
ms860309
closed
3 years ago
1
tests and CI
#31
stenczelt
opened
3 years ago
2
coordinate systems and relation to geomeTRIC
#30
stenczelt
opened
3 years ago
6
Work In Progress: Dev ase calculator
#29
stenczelt
closed
3 years ago
1
Support different Hamiltonian for xTB level of theory
#28
awvwgk
opened
3 years ago
2
Package for conda and/or pip
#27
awvwgk
opened
3 years ago
2
Added option to output structures as standard multi-xyz files
#26
RaphaelRobidas
closed
3 years ago
1
The specified charge is now passed on to the xTB Calculator
#25
RaphaelRobidas
closed
3 years ago
0
ERROR
#24
small-bamboo
closed
3 years ago
3
WIP: ASE calculator interface
#23
stenczelt
closed
3 years ago
1
How to run pyGSM
#22
small-bamboo
opened
3 years ago
4
Add the options and tested briefly.
#21
craldaz
closed
3 years ago
0
Feature working well
#20
craldaz
closed
3 years ago
0
The previous ic-reparameterization was very pathological, the new ic-…
#19
craldaz
closed
3 years ago
0
Fix error in Q-Chem and TeraChem level-of-theories. Could not test if…
#18
craldaz
closed
3 years ago
0
Geodesic
#17
craldaz
closed
3 years ago
0
Add mkdocs documentation, Documentation is now hosted online.
#16
craldaz
closed
3 years ago
0
DE GSM not functional for QChem
#15
kspieks
closed
3 years ago
3
Fix errors in some missing variables
#14
ms860309
closed
3 years ago
0
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