issues
search
QChASM
/
AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
https://aarontools.readthedocs.io/en/latest/
GNU General Public License v3.0
37
stars
7
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Gaussian 16 log file doesn't parse correctly
#20
Kuslik
opened
3 months ago
1
I failed map ligands in a purely organic system.
#19
Senppoa
closed
6 months ago
4
A bug in the AaronTools.geometry.Geometry.map_ligand() function
#18
Senppoa
closed
6 months ago
3
basis/ecp
#17
joegair
opened
1 year ago
1
B2PLYP-D3 = B2PLYPD3
#16
joegair
closed
1 year ago
2
problem parsing
#15
joegair
closed
1 year ago
2
int grids ORCA 5
#14
joegair
closed
1 year ago
2
write orca SMD
#13
joegair
closed
1 year ago
2
thermochem error for T = 0K
#12
swheele2
closed
1 year ago
3
all_geom
#11
joegair
closed
1 year ago
4
parsing ORCA double hybrid with RI
#10
joegair
closed
1 year ago
2
Allow use of BSE python module
#9
ajs99778
closed
1 year ago
1
Better consistency between ORCA and Gaussian inputs
#8
swheele2
opened
1 year ago
10
substitute using IUPAC/SMILES is buggy
#7
swheele2
closed
1 year ago
1
Radii for lanthanides/actinides
#6
swheele2
closed
1 year ago
2
Loading Gaussian16 Scan
#5
Cdc95
closed
2 years ago
3
file calculated_bond_lengths.json missing after installation via pip
#4
BartlomiejF
closed
2 years ago
1
Hashing and comparison
#3
rlaplaza
closed
3 years ago
6
Small bug in SubmitProcess
#2
rlaplaza
closed
3 years ago
1
Create LICENSE
#1
swheele2
closed
3 years ago
0