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duartegroup
/
autodE
automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
173
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52
forks
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autodE Workflow Terminates When Even one xTB reactant/product Geometry Optimization Fails During Conformational Search
#367
adragthest
opened
2 days ago
1
How to cancel the output of xyz file
#366
well-zt
opened
6 days ago
1
remove py38 support
#363
t-young31
closed
2 weeks ago
1
Frequency calculations depend on molecule orientation
#362
t-young31
opened
3 weeks ago
0
Syntax error in the generated input file for G09 when switching to the optimization in Caresian coordinates after optmimization in normal coordinates crashes
#361
zarkoivkovicc
opened
3 weeks ago
1
Minor improvements for generation of dataset of reaction profiles.
#359
javialra97
closed
3 weeks ago
14
Extract coordinates failed
#358
javialra97
closed
4 weeks ago
2
Could not get energy
#357
IannLiu
closed
1 month ago
2
Can't run ORCA tasks
#356
IannLiu
closed
1 month ago
8
Failure of Cartesian Optimisation in Gaussian and Problem with Dihedrals
#355
adragthest
opened
1 month ago
2
V1.4.4
#354
t-young31
closed
2 months ago
2
Different TSs for symmetry equivalent reactions
#353
adragthest
closed
2 months ago
5
More comprehensive optimiser convergence checks
#351
shoubhikraj
closed
3 months ago
2
ORCA v6.0 compatibility
#350
t-young31
opened
4 months ago
0
Improve DIC to Cartesian transformation
#349
shoubhikraj
closed
4 months ago
1
fix compatibility with numpy v2.0
#348
t-young31
closed
4 months ago
1
Support numpy v2.0
#347
t-young31
closed
1 month ago
0
DLC backtransform resets dihedral values
#346
shoubhikraj
closed
1 month ago
0
Add combination of bonds primitive and trust radius optimiser
#345
shoubhikraj
closed
4 months ago
4
Improved CRFO and PRFO optimiser
#344
shoubhikraj
closed
4 months ago
7
DHS variable step size
#342
shoubhikraj
closed
5 months ago
2
AutodE only runs as an interactive job
#341
ATsybizova
opened
6 months ago
6
autode.exceptions.NoConformers error when calculating reactions with CO2
#340
ATsybizova
opened
6 months ago
23
V1.4.3
#339
t-young31
closed
5 months ago
3
DHS improvements
#338
shoubhikraj
closed
6 months ago
1
Refactor Hessian update
#337
shoubhikraj
closed
6 months ago
4
autode deals with free radicals?
#336
liqiang4567
closed
6 months ago
3
Autode error "Could not get energy" for the XTB calculation
#335
ATsybizova
closed
7 months ago
2
fix no solvent
#334
t-young31
closed
7 months ago
2
Solvent not being added with G09 for TS quick-reaction coordinate
#333
shoubhikraj
closed
5 months ago
1
Fix error in "atoms_to_xyz_file()" in "input_output.py"
#332
SijieFu
closed
7 months ago
3
Problem with decarboxylation reactions
#331
Geert38
closed
5 months ago
4
add set_basis_set method
#330
NilsHeunemann
closed
7 months ago
3
Allow saving coordinate trajectory on disk
#329
shoubhikraj
closed
7 months ago
4
Allow saving coordinate trajectory on disk
#327
shoubhikraj
closed
8 months ago
1
Template
#326
t-young31
closed
8 months ago
1
Improve string parsing in reaction.delta method
#325
NilsHeunemann
closed
8 months ago
3
V1.4.2
#324
t-young31
closed
9 months ago
0
Allow configurable ORCA output extensions
#323
t-young31
closed
9 months ago
1
updated README file
#321
yyujinparkk
closed
8 months ago
1
Bump Python version in CI
#320
t-young31
closed
8 months ago
0
Speedup package import time
#319
danielhollas
closed
9 months ago
7
Debugging TS failures via file type generated
#318
eneas77
opened
10 months ago
0
Codecov pytest runs are not using xTB on windows CI runs
#316
shoubhikraj
opened
11 months ago
0
ORCA error ? CouldNotGetProperty: Could not get energy
#315
dwbaron
closed
11 months ago
2
More comprehensive primitive generation
#314
shoubhikraj
closed
10 months ago
1
Failed to create a complete set of delocalised internal coordinates
#313
eneas77
opened
11 months ago
3
DIC->Cart iterative back-transform did not converge
#312
eneas77
closed
10 months ago
6
Automatic differentiation for primitives
#311
shoubhikraj
closed
11 months ago
5
Turn of truncation of structure
#310
tanoury1
closed
11 months ago
2
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