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duartegroup
/
autodE
automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
165
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51
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Constraints are ignored by xTB for Molecule().optimise()
#245
shoubhikraj
closed
1 year ago
1
Update codecov workflow
#244
t-young31
closed
1 year ago
0
Remove hessian conversion on normal mode calculation
#243
t-young31
closed
1 year ago
4
Fix units for values div mul
#242
t-young31
closed
1 year ago
1
Division and multiplication of `autode.values.Value` creates wrong units
#241
t-young31
closed
1 year ago
0
Coordinating solvent molecules: THF and LDA
#240
eneas77
closed
1 year ago
1
Using autodE in Interactive python shell causes unusual change in units
#239
shoubhikraj
closed
1 year ago
7
Remove deprecated get method calls
#238
t-young31
closed
1 year ago
1
Fix type checking and add mypy pre-commit
#237
t-young31
closed
1 year ago
0
Autouse temp config context manager
#236
t-young31
closed
1 year ago
1
Ignore doc paths for code CI
#235
t-young31
closed
1 year ago
1
Fix parsing Qchem v6 output
#234
t-young31
closed
1 year ago
5
Error parsing coordinates with Q-Chem 6.0
#233
asterlingchem
closed
1 year ago
1
BITSS optimiser
#232
shoubhikraj
closed
1 year ago
2
Add "ERROR" level to logging
#231
shoubhikraj
closed
1 year ago
2
[CI] Use github paths to skip tests when only doc updates
#230
t-young31
closed
1 year ago
0
update docs
#229
shoubhikraj
closed
1 year ago
4
BITSS optimiser
#228
shoubhikraj
closed
1 year ago
1
Autouse `temporary_config` in tests
#227
t-young31
closed
1 year ago
3
sn2 test fails
#226
mit-eremin
closed
1 year ago
5
V1.3.4
#225
t-young31
closed
1 year ago
1
Fix cleanup with null filename
#224
t-young31
closed
1 year ago
1
Exception in cleaning up after calculation with xTB
#223
shoubhikraj
closed
1 year ago
0
Fix pickling issue of ndarray subclasses so they can be passed from parallel processes
#222
shoubhikraj
closed
1 year ago
3
AutodE classes subclassed from ndarray cannot be serialized properly
#221
shoubhikraj
closed
1 year ago
1
Throw exception on invalid molecule spin state
#220
t-young31
closed
1 year ago
1
Error while trying to get transition state
#219
Leticia-maria
closed
1 year ago
2
Throw if executing a calculation with an invalid spin state
#218
t-young31
closed
1 year ago
0
Remove `ade.Calculation.get_<X>`
#217
t-young31
closed
1 year ago
0
Remote server support
#216
IannLiu
closed
1 year ago
3
Add reaction step checkpointing
#215
t-young31
closed
1 year ago
1
Add `from_species` TS constructor
#214
t-young31
closed
1 year ago
2
Improve exception for invalid ts template folder path
#213
t-young31
closed
1 year ago
1
Throw useful exception if `ade.Config.ts_template_folder_path = ""`
#212
t-young31
closed
1 year ago
0
Implement `ade.TransitionState.from_species()`
#211
t-young31
closed
1 year ago
0
Accelerating the Removal of Conformers based on RMSD Thresholds
#210
j-westphaeling
closed
1 year ago
3
Add checkpoints for intermediate states in `calculate_reaction_profile`
#209
t-young31
closed
1 year ago
0
Reload ade-generated xyz files with energy, charge, mult, solvent
#208
t-young31
closed
10 months ago
0
Reusing calculations for TS reaction search with temp=T2
#207
eneas77
closed
1 year ago
2
Trying to run an unrelaxed scan is showing an error: autode.exceptions.CannotSplitAcrossBond
#206
Leticia-maria
closed
1 year ago
2
Documentation improvements
#205
t-young31
closed
1 year ago
1
Error with transition state example
#204
althea-hansel
closed
1 year ago
9
Template for v1.4.0
#203
t-young31
closed
1 year ago
0
Make autodE compatible with Windows and change parallel process handling
#202
shoubhikraj
closed
1 year ago
11
V1.3.3
#201
t-young31
closed
1 year ago
1
Add checking for incompatible charge
#200
t-young31
closed
1 year ago
1
PRFO TS optimiser improvements
#199
t-young31
closed
1 year ago
1
Add checking for incompatible charge/mult
#198
t-young31
closed
1 year ago
1
CRFO optimiser can build incomplete internal coordinates
#197
t-young31
closed
1 year ago
0
Reuse Hessian for TS opt _if exists at the same level of theory_
#196
t-young31
closed
1 year ago
0
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