issues
search
leeping
/
geomeTRIC
Geometry optimization code that includes the TRIC coordinate system
https://geometric.readthedocs.io/
Other
158
stars
68
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
run_optimizer initialization process takes too long and consumes excessive memory
#210
L1yuu
opened
11 hours ago
0
Tests and examples for NEB and IRC were updated
#209
hjnpark
closed
1 day ago
1
How can I handle with the unconverged nuclear gradients
#208
ganfisher
opened
2 months ago
1
IRC bug fix and NEB update
#207
hjnpark
closed
4 months ago
0
Bagel engine (Nathan's additions)
#206
ndyoshino
opened
5 months ago
0
BAGEL engine
#205
leeping
opened
5 months ago
0
Update LICENSE
#204
leeping
closed
5 months ago
0
add qcmanybody interface
#203
loriab
opened
5 months ago
2
Error with latest code
#202
prasantapaul93
opened
6 months ago
1
Documentation
#201
hjnpark
opened
6 months ago
0
NEB spacing out images
#200
hjnpark
closed
7 months ago
0
BigChem implementation
#199
hjnpark
closed
1 month ago
5
Sign Error with `frequency_analysis` function
#198
coltonbh
closed
8 months ago
1
The IRC method
#197
hjnpark
closed
8 months ago
0
Add atom deletion support to molecule.py, improve handling of CONECT records
#196
leeping
closed
8 months ago
0
Typo fixed
#195
hjnpark
closed
8 months ago
0
NEB update
#194
hjnpark
closed
8 months ago
0
Modifications to subfrctor activation
#193
leeping
opened
10 months ago
0
Modify molecule.py to support Q-Chem EDA/FDA calculations.
#192
leeping
opened
10 months ago
0
[PYSCF] Geometry Optimisation - No message of failing to converge within the maxsteps
#191
calvinp0
closed
5 months ago
2
optimizeGeometry doesn't converge, although optimization seems okay
#190
corinwagen
closed
10 months ago
2
Optimization of molecular crystals (and other periodic systems)
#189
annulen
opened
11 months ago
4
Separate handling of empirical geometry-dependent corrections
#188
annulen
opened
11 months ago
1
Issue installing with Python 3.12
#187
nmaskara
opened
1 year ago
3
ORCA converges in 8 steps, geomeTRIC gets stuck
#186
annulen
opened
1 year ago
41
Interactive optimization
#185
annulen
opened
1 year ago
3
[Minor BUG]: pip installation
#184
lucaAyt
opened
1 year ago
1
permit Hessian computation through Engine?
#183
corinwagen
opened
1 year ago
5
Ideas for finite_difference_grad.py
#182
annulen
opened
1 year ago
4
Hessian update after rejected step
#181
annulen
closed
1 year ago
4
Automatically assigned tmin may become too small
#180
annulen
opened
1 year ago
53
Using ORCA via ASE with customized input file
#179
annulen
opened
1 year ago
4
Breaking certain bonds and getting invidual atoms as fragments with 3 degress of freedom
#178
annulen
opened
1 year ago
2
Modify minimum trust radius
#177
leeping
closed
1 year ago
1
Update test-conda.yml
#176
leeping
closed
1 year ago
3
How to input Hessian
#175
7cube
opened
1 year ago
4
Fixes for Python 3.12
#174
bennybp
closed
1 year ago
9
versioneer does not work with Python 3.12
#173
sunqm
closed
12 months ago
0
Interpolate syncdihedrals2
#172
leeping
closed
1 year ago
0
Qchem neb fix
#171
leeping
closed
1 year ago
0
Work queue for NEB. Test was added as well.
#170
hjnpark
closed
1 year ago
0
Interpolate parameter bug fixed
#169
hjnpark
closed
1 year ago
0
The IRC method
#168
hjnpark
closed
8 months ago
1
Neb test updated
#167
hjnpark
closed
1 year ago
0
Internal coordinate interpolation
#166
leeping
opened
1 year ago
0
Interpolate
#165
hjnpark
closed
1 year ago
1
Constrained quartic fit (do not merge)
#164
leeping
opened
1 year ago
0
Rigid
#163
leeping
closed
1 year ago
0
Cfour engine
#162
leeping
closed
1 year ago
0
[fix] add `conmethod` for `InternalCoordinates`
#161
jsjyhzy
closed
1 year ago
1
Next