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duartegroup
/
autodE
automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
166
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Hessian had no negative eigenvalues: DA check
#195
eneas77
closed
1 year ago
3
Add tests
#194
t-young31
closed
1 year ago
1
Conformer search for aliphatic compounds with XTB does not return minimum energy conformer
#193
j-westphaeling
closed
1 year ago
2
Remove opt file before copying
#192
t-young31
closed
1 year ago
3
Conformer generation breaks in longer aliphatics
#191
ffmulks
closed
1 year ago
5
v1.3.2
#190
t-young31
closed
1 year ago
1
Black codebase
#189
t-young31
closed
1 year ago
2
Switch LGTM to CodeQL
#188
t-young31
closed
1 year ago
1
LGTM is being deprecated
#187
t-young31
closed
1 year ago
0
Bump version and add changelog
#186
t-young31
closed
1 year ago
0
Inherit solvent in TS guess from_species
#185
t-young31
closed
1 year ago
1
TSguess.from_species does not inherit solvent
#184
t-young31
closed
1 year ago
0
Deprecation warning in plotting
#183
t-young31
closed
1 year ago
0
can't find h_method(Orca)
#182
orubaba
closed
1 year ago
24
README and version update
#181
t-young31
closed
1 year ago
0
V1.3.1
#180
t-young31
closed
1 year ago
1
Fix cleanup for non external io method
#179
t-young31
closed
1 year ago
1
Forced calculation cleanup fails with a non external io Method
#178
t-young31
closed
1 year ago
0
Test fixture
#177
t-young31
closed
1 year ago
1
Tests are flaky due to shared global state
#176
t-young31
closed
1 year ago
0
Exits working directory if wrapped function throws an exception.
#175
jevandezande
closed
1 year ago
2
request for help
#174
roitberg
closed
1 year ago
2
Add tests
#173
t-young31
closed
1 year ago
1
Adds a adapt+NEB+TS method
#172
t-young31
closed
1 year ago
1
V1.3.0
#171
t-young31
closed
1 year ago
1
Remove python 3 7 support
#170
t-young31
closed
1 year ago
1
Adds a adapt+NEB+TS method
#169
t-young31
closed
1 year ago
1
CI tests on MacOS Python 3.7 hang
#168
t-young31
closed
1 year ago
0
Allow defining a solvent for a TS from a TSguess
#167
t-young31
closed
1 year ago
3
Thermochemistry calculation exception
#166
t-young31
closed
1 year ago
1
Is it possible to run a thermochemical calculation with XTB using autode?
#165
Leticia-maria
closed
1 year ago
1
Defining solvents for transition states inconsistent with molecules
#164
ffmulks
closed
1 year ago
5
Fix Grubbs SM benchmark. adapt.+NEB+TS
#163
t-young31
closed
1 year ago
0
E/Z isomerisation/ double bond rotation reactions
#162
ffmulks
opened
2 years ago
2
General autodE methods
#161
t-young31
closed
1 year ago
1
Refactoring
#160
t-young31
closed
2 years ago
1
Treatment of minor imaginary vibration modes
#159
ffmulks
closed
2 years ago
2
Add frequency scaling
#158
t-young31
closed
2 years ago
1
Freq scaling factors from ORCA do not transfer
#157
ffmulks
closed
1 year ago
5
Running autode/ORCA in SLURM
#156
ffmulks
closed
2 years ago
1
get_atomic_charges not returning partial charges for ORCA calculations
#155
matthewtoholland
closed
1 year ago
0
Hotfix for orca charge extraction
#154
t-young31
closed
2 years ago
0
Improved constrained optimisation
#153
t-young31
closed
2 years ago
3
Rotate projection vectors from principal axis
#152
t-young31
closed
2 years ago
3
Update bond definitions
#151
t-young31
closed
2 years ago
1
Restarting a TS search
#150
eneas77
closed
1 year ago
10
Adds documentation
#149
t-young31
closed
2 years ago
0
quickstart installation guide
#148
anandijain
closed
2 years ago
1
Add tests
#147
t-young31
closed
2 years ago
1
Dictionary Changed Size during Iteration
#146
FloRuepp
closed
2 years ago
3
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