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duartegroup
/
autodE
automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
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SMILES input -> molecule bug
#307
asterlingchem
closed
1 year ago
3
Temp as value
#306
t-young31
closed
1 year ago
1
Reload charge etc from file
#305
t-young31
closed
1 year ago
1
Increase default SCF cycles in Q-Chem
#304
asterlingchem
opened
1 year ago
2
Refactor primitive coordinates and optimisers
#303
shoubhikraj
closed
1 year ago
2
Faster IDPP
#302
shoubhikraj
closed
1 year ago
4
Implement image-pair regeneration with DHS (-GS) and i-EIP
#301
shoubhikraj
opened
1 year ago
0
Optimiser bugs
#300
shoubhikraj
opened
1 year ago
0
Implement i-EIP method
#299
shoubhikraj
closed
1 year ago
2
Diffrence in frequencies from ORCA and autode
#298
tkpiskorz
closed
1 year ago
5
Fix DHSGS large step size bug
#297
shoubhikraj
closed
1 year ago
4
Fix DHSGS large step size bug
#296
shoubhikraj
closed
1 year ago
0
Performing NEB given exact atom-mapping
#295
IannLiu
closed
1 year ago
5
added angular (dihedral and angle) constraints and proper printing for XTB (only)
#294
rmacknight99
closed
1 year ago
3
Better optimisers for NEB
#293
shoubhikraj
opened
1 year ago
0
Minenkov thermochem
#292
t-young31
closed
1 year ago
1
Temperature should be a value
#291
t-young31
closed
1 year ago
0
ImportError: cannot import name 'cached_property' from 'functools'
#290
j3mdamas
closed
1 year ago
2
A new feature for the calculation of thermochemical contributions
#289
IannLiu
closed
1 year ago
0
Fix G16 hessian extraction
#288
t-young31
closed
1 year ago
1
Could not get energy
#287
allybo
closed
1 year ago
2
Can't Extract the Hessian from a Gaussian16 calculation
#286
IannLiu
closed
1 year ago
4
How to use a wrapper of ase-calculator?
#285
KS-spec
closed
1 year ago
2
How to get coordinates of reactant and product before conducting NEB?
#284
KS-spec
closed
1 year ago
4
Implement i-EIP method
#283
shoubhikraj
closed
1 year ago
1
v1.4.0 release
#282
t-young31
closed
1 year ago
0
V1.4.0
#281
t-young31
closed
1 year 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
1 year ago
1
Q-Chem Memory Allocation
#273
asterlingchem
closed
1 year 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
1 year ago
0
Rename autode.opt.coordinates.primitive.Distance and use values for optimisers
#265
shoubhikraj
closed
1 year 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
1 year ago
3
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