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psi-rking
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optking
optking: A molecular geometry optimization program
BSD 3-Clause "New" or "Revised" License
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Segfault running tests of optking 0.3.0
#101
susilehtola
opened
1 week ago
7
Migrate to pyproject.toml
#100
AlexHeide
opened
3 weeks ago
1
Adds freeze_all_dihedrals option
#99
AlexHeide
closed
3 weeks ago
4
Fixes tests until psi4 options updated
#98
AlexHeide
closed
1 month ago
1
Image rfo
#97
AlexHeide
closed
1 month ago
1
fix: fix comparison against True/False
#96
e-kwsm
closed
3 weeks ago
2
fix: use isinstance
#95
e-kwsm
closed
1 month ago
1
doc: syntax highlight
#94
e-kwsm
closed
1 month ago
2
Image rfo
#93
AlexHeide
closed
1 month ago
7
work with qcengine and qcmanybody
#92
loriab
closed
3 months ago
2
Docs test
#91
AlexHeide
closed
4 months ago
4
fix build for py312
#90
loriab
closed
4 months ago
5
Updates conda environments for CI
#89
AlexHeide
closed
4 months ago
7
Enforce constraints more reliably
#88
psi-rking
closed
4 months ago
1
use qcng task_config inquiry
#87
loriab
opened
1 year ago
2
Tightened up exclusion of redundant coordinate space.
#86
psi-rking
closed
1 year ago
1
Stabilize coordinate back-transformations.
#85
psi-rking
closed
1 year ago
1
Gracefully handle single atoms.
#84
psi-rking
closed
1 year ago
8
iteration numbering in psi
#83
loriab
closed
1 year ago
2
Adds interfrag_tight to g_convergence option
#82
AlexHeide
closed
1 year ago
1
g_convergence interfrag_tight
#81
loriab
closed
1 year ago
5
Initial CG changes
#80
Michael-D-Opheim
closed
1 year ago
1
Added auxiliary bonds for 1-5 like stretching motions.
#79
psi-rking
closed
1 year ago
1
NEW FEATURE: auxiliary bonds
#78
AlexHeide
closed
1 year ago
1
Hessian
#77
AlexHeide
closed
1 year ago
1
maybe fix build from src
#76
loriab
closed
1 year ago
1
Hessian Updating
#75
AlexHeide
closed
1 year ago
8
Update opt_helper.py
#74
AlexHeide
closed
1 year ago
1
Irc patch
#73
AlexHeide
closed
1 year ago
1
Update setup.py
#72
AlexHeide
closed
2 years ago
1
Docs build
#71
AlexHeide
closed
2 years ago
2
Update LICENSE
#70
AlexHeide
closed
2 years ago
1
Condaforge
#69
AlexHeide
closed
2 years ago
2
Extending dimer coordinates for multimers
#68
psi-rking
closed
2 years ago
1
Psi4
#67
AlexHeide
closed
2 years ago
1
fixed index error that was failing for trimers, etc.
#66
psi-rking
closed
2 years ago
1
Fixes freezing interfragment coordinates and fixes test
#65
AlexHeide
closed
3 years ago
1
convergence check fixes, new print summary, and misc printing changes
#64
AlexHeide
closed
3 years ago
1
Crashing optimization
#63
susilehtola
closed
1 year ago
3
Coordinate transformations
#62
psi-rking
closed
3 years ago
1
move tests inside module
#61
loriab
closed
3 years ago
8
move tests directory
#60
loriab
closed
3 years ago
0
fix for mutliple fragments creation in schema
#59
AlexHeide
closed
3 years ago
1
avoid collinear ref point selection
#58
psi-rking
closed
3 years ago
1
Passing along charge and multiplicity for fragments so we can do
#57
psi-rking
closed
3 years ago
0
out-of-plane
#56
psi-rking
closed
3 years ago
1
internal fragments need to store/pass through charge and multiplicity
#55
psi-rking
closed
3 years ago
0
Improve constraints and forces on individual intcos
#54
psi-rking
closed
3 years ago
1
ideas for cyclically struggling optimizations
#53
psi-rking
opened
4 years ago
0
Restarts and one-step-per-call
#52
psi-rking
closed
3 years ago
1
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