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duartegroup
/
autodE
automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
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Better optimisers for NEB
#293
shoubhikraj
opened
11 months ago
0
Minenkov thermochem
#292
t-young31
closed
11 months ago
1
Temperature should be a value
#291
t-young31
closed
8 months ago
0
ImportError: cannot import name 'cached_property' from 'functools'
#290
j3mdamas
closed
11 months ago
2
A new feature for the calculation of thermochemical contributions
#289
IannLiu
closed
8 months ago
0
Fix G16 hessian extraction
#288
t-young31
closed
11 months ago
1
Could not get energy
#287
allybo
closed
8 months ago
2
Can't Extract the Hessian from a Gaussian16 calculation
#286
IannLiu
closed
11 months ago
4
How to use a wrapper of ase-calculator?
#285
KS-spec
closed
11 months ago
2
How to get coordinates of reactant and product before conducting NEB?
#284
KS-spec
closed
11 months ago
4
Implement i-EIP method
#283
shoubhikraj
closed
10 months ago
1
v1.4.0 release
#282
t-young31
closed
11 months ago
0
V1.4.0
#281
t-young31
closed
11 months ago
1
DHS code improvements
#280
shoubhikraj
closed
1 year ago
2
Implement multi-step generic reactions
#279
shoubhikraj
opened
1 year ago
1
macOS multiprocessing bugfix
#278
shoubhikraj
closed
1 year ago
2
Type checking
#277
t-young31
closed
1 year ago
1
Fix QChem not using max_core
#275
t-young31
closed
1 year ago
4
Q-Chem TS optimisation nearly converged error
#274
asterlingchem
closed
11 months ago
1
Q-Chem Memory Allocation
#273
asterlingchem
closed
11 months ago
3
Implement DHS and DHS-GS methods
#272
shoubhikraj
closed
1 year ago
2
Raise exception if prune returns no conformers
#271
t-young31
closed
1 year ago
1
Add exception for NEB init with <2 images
#270
t-young31
closed
1 year ago
1
Customization of input blocks ORCA
#269
BernalFA
closed
1 year ago
4
autode.exceptions.NoConformers(xtb and orca)
#268
KS-spec
closed
1 year ago
5
Add DHS and DHS-GS methods
#267
shoubhikraj
closed
1 year ago
2
NEB should throw an exception if number of images is less than 3
#266
shoubhikraj
closed
11 months ago
0
Rename autode.opt.coordinates.primitive.Distance and use values for optimisers
#265
shoubhikraj
closed
8 months ago
2
Mismatch in atom ordering if user overrides conformer generation method
#264
aleksy-k
opened
1 year ago
1
Issue with SMILES builder
#263
shoubhikraj
opened
1 year ago
1
Add trust-radius quasi-Newton optimiser
#262
shoubhikraj
closed
1 year ago
6
SVD did not converge: #143 (cont, supposedly fixed by #151)
#261
eneas77
opened
1 year ago
5
NWChem "driver" arguments within autodE
#260
eneas77
opened
1 year ago
4
Implementation IRC Scan
#259
pultar
opened
1 year ago
2
Clarification / Advice flag `with_complexes`
#258
pultar
closed
1 year ago
3
DIC iterated back-transform possible bug
#257
shoubhikraj
closed
11 months ago
3
Added conformer Boltzmann weighting function
#256
aleksy-k
closed
11 months ago
6
Added conformer Boltzmann weighting function
#255
aleksy-k
closed
1 year ago
1
Fix RFO hessian update bug
#254
shoubhikraj
closed
1 year ago
1
RFO should update the Hessian
#253
shoubhikraj
closed
11 months ago
0
Add option to change xTB parameterisation version and temperature
#252
shoubhikraj
closed
1 year ago
4
Add different levels of logging?
#251
shoubhikraj
opened
1 year ago
1
Fix tests that use xTB on Windows
#250
shoubhikraj
closed
1 year ago
5
Add Dewar-Healy-Stewart method
#249
shoubhikraj
closed
1 year ago
2
V1.3.5
#248
t-young31
closed
1 year ago
1
Fix xtb opt with cartesian coordinates
#247
t-young31
closed
1 year ago
1
Add option to modify etemp for xTB calculations
#246
shoubhikraj
closed
1 year ago
8
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
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