issues
search
ZimmermanGroup
/
pyGSM
Thermal and photochemical reaction path optimization and discovery
MIT License
54
stars
26
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
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
external calculator interface
#13
stenczelt
opened
3 years ago
4
support pyGSM to QChem for QMMM system
#12
shihchengli
opened
3 years ago
0
Minor change to support ORCA 4.2.1
#11
ms860309
closed
3 years ago
0
Total dissociation problem when in optimizing iteration
#10
ms860309
closed
3 years ago
8
Help running examples
#9
kspieks
closed
3 years ago
5
Wrong masking in GSMObserver class
#8
christophwelling
closed
4 years ago
2
No error message when pyGSM does not terminate correctly (coordinate reverted)
#7
mit-eremin
opened
4 years ago
0
pyGSM scratch folder files
#6
mit-eremin
closed
3 years ago
0
from the error output of gsm
#5
mit-eremin
closed
3 years ago
0
For now if the DLC work?
#4
ms860309
closed
4 years ago
5
Transitioning pyGSM into Python 3
#3
alongd
closed
4 years ago
1
Restart SE-GSM and add_last_node
#2
craldaz
closed
4 years ago
0
python GSM with Openbabel would be easy
#1
craldaz
closed
5 years ago
0
Previous