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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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interfragment coordinate functionality
#51
psi-rking
closed
4 years ago
1
interfragment polyatomic linears
#50
psi-rking
opened
4 years ago
0
finite-difference optimizations by energies
#49
psi-rking
closed
4 years ago
1
Dimer coordinates
#48
psi-rking
closed
4 years ago
4
Apparently I need to be doing more rebasing?
#47
AlexHeide
closed
4 years ago
3
History Serialization
#46
AlexHeide
closed
4 years ago
0
adding tests from psi4/tests
#45
psi-rking
closed
4 years ago
1
Misc IRC fixes from JM. (original pull request #33, now closed)
#44
psi-rking
closed
4 years ago
1
Hess Guess and Method Style
#43
AlexHeide
closed
4 years ago
1
Hessian Guess / CodeCov decrease
#42
AlexHeide
closed
4 years ago
3
Travis CI fix
#41
AlexHeide
closed
4 years ago
3
Update README.md
#40
AlexHeide
closed
4 years ago
1
wrapper rework
#39
AlexHeide
closed
4 years ago
2
QCSchema Provenance
#38
AlexHeide
closed
4 years ago
1
QCEngine
#37
AlexHeide
closed
4 years ago
2
Connectivity for multiple fragments
#36
AlexHeide
closed
5 years ago
0
Qcengine
#35
dgasmith
closed
4 years ago
2
interface to QCEngine
#34
loriab
closed
4 years ago
0
Misc. IRC Fixes
#33
JonathonMisiewicz
closed
4 years ago
4
ircprogress.log output repetitve
#32
JonathonMisiewicz
closed
2 years ago
1
Various Bug Fixes
#31
AlexHeide
closed
5 years ago
4
Is pytest working properly?
#30
psi-rking
closed
5 years ago
1
"Changes to coarse search for constrained optimization"
#29
AlexHeide
closed
5 years ago
1
run_json is now a wrapper for run_json_dict
#28
AlexHeide
closed
5 years ago
1
IRC code
#27
AlexHeide
closed
5 years ago
1
Allow in-memory JSON
#26
dgasmith
closed
5 years ago
11
fragment syntax != QCSchema
#25
loriab
closed
3 years ago
2
Psi Integration
#24
loriab
closed
6 years ago
3
use qcelemental
#23
loriab
closed
6 years ago
5
asymmMatEig
#22
loriab
closed
6 years ago
4
IRC code is turned back on (not currently working)
#21
AlexHeide
closed
6 years ago
0
Summer's work w/ GT
#20
AlexHeide
closed
6 years ago
0
Double Check IRC Initial Displacement Formula
#19
JonathonMisiewicz
closed
5 years ago
2
NEW FEATURE: user-added forces
#18
psi-rking
closed
4 years ago
0
Testing
#17
AlexHeide
closed
6 years ago
1
frozen cartesian coordinates
#16
psi-rking
closed
6 years ago
1
General modularization, style, and CI cleanup
#15
dgasmith
closed
6 years ago
8
root-following
#14
psi-rking
closed
2 years ago
0
Functions to transform hessian cartesians <-> internals
#13
psi-rking
closed
7 years ago
3
cartesian coordinate optimizations
#12
psi-rking
closed
7 years ago
2
restricted step (RS-RFO)
#11
psi-rking
closed
7 years ago
1
P-RFO transition state searches
#10
psi-rking
closed
7 years ago
1
NEW FEATURE: add conjugate gradient step algorithm
#9
psi-rking
closed
1 year ago
0
NEW FEATURE: add line search step algorithm
#8
psi-rking
closed
2 years ago
2
NEW FEATURE: fixed body optimizations
#7
psi-rking
opened
7 years ago
0
symmetrization to avoid symmetry breaking
#6
psi-rking
opened
7 years ago
1
multifragment optimizations
#5
psi-rking
closed
4 years ago
0
fixed coordinates
#4
psi-rking
closed
7 years ago
1
frozen coordinates
#3
psi-rking
closed
7 years ago
0
dynamic level exceptions
#2
psi-rking
closed
7 years ago
1
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