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eljost
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pysisyphus
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
GNU General Public License v3.0
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build(deps): bump cryptography from 41.0.2 to 41.0.3
#263
dependabot[bot]
closed
1 year ago
1
FileNotFoundError
#262
kleflick
closed
11 months ago
1
build(deps): bump certifi from 2023.5.7 to 2023.7.22
#261
dependabot[bot]
closed
1 year ago
1
Implement uniform interface for loading (stored) wavefunction
#260
eljost
opened
1 year ago
0
build(deps): bump cryptography from 41.0.1 to 41.0.2
#259
dependabot[bot]
closed
1 year ago
1
Enhancements to Psi4 Handling, Thread Management, and Alignment for Calculations
#258
Marclie
closed
1 year ago
4
Nix Updates
#257
sheepforce
closed
1 year ago
1
Wigner fix
#256
eljost
closed
1 year ago
0
build(deps): bump cryptography from 39.0.1 to 41.0.0
#255
dependabot[bot]
closed
1 year ago
1
Add feature to import custom plugins in Psi4 calculations
#254
Marclie
closed
1 year ago
1
build(deps): bump tornado from 6.1 to 6.3.2
#253
dependabot[bot]
closed
1 year ago
0
build(deps): bump requests from 2.27.1 to 2.31.0
#252
dependabot[bot]
closed
1 year ago
1
build(deps): bump mpmath from 1.2.1 to 1.3.0
#251
dependabot[bot]
closed
1 year ago
0
Excited State optimization with wfoverlap not working
#250
QuantumChemist123
opened
1 year ago
4
PySCF calculator using CASSCF
#249
EmotionalSupportBurrito
closed
11 months ago
4
Adding a new calculator
#248
baumeier
opened
1 year ago
5
how to use keywords with pyscf
#247
small-bamboo
opened
1 year ago
3
nix: update flake
#246
sheepforce
closed
1 year ago
0
build(deps): bump cryptography from 36.0.1 to 39.0.1
#245
dependabot[bot]
closed
1 year ago
0
Add DFT-D3 as an external potential
#244
greghjones
closed
1 year ago
2
Wigner
#243
eljost
closed
1 year ago
1
add: rigid scans
#242
eljost
closed
1 year ago
0
fix: allow running tests w/o installed PySCF
#241
eljost
closed
1 year ago
0
build(deps): bump future from 0.18.2 to 0.18.3
#240
dependabot[bot]
closed
1 year ago
0
Issue with finding configuration file when running calculation
#239
ectm96
closed
1 year ago
4
Improved relaxed-scan documentation
#238
eljost
closed
1 year ago
0
Filtering in pysisplot --all-energies
#237
eljost
opened
1 year ago
0
build(deps): bump setuptools from 60.10.0 to 65.5.1
#236
dependabot[bot]
closed
1 year ago
0
add: parsing of ORCA .cis files for spin-flip
#235
eljost
closed
1 year ago
0
Dev
#234
eljost
closed
1 year ago
0
Read binary CI vector file from ORCA
#233
LeiTong-NJU
closed
1 year ago
8
build(deps): bump certifi from 2021.10.8 to 2022.12.7
#232
dependabot[bot]
closed
1 year ago
0
Add CodeQL workflow for GitHub code scanning
#231
lgtm-com[bot]
closed
1 year ago
0
Use libxc over xcfun in pyscf calculator
#230
wangenau
closed
1 year ago
0
build(deps): bump pillow from 9.0.1 to 9.3.0
#229
dependabot[bot]
closed
1 year ago
0
Layeropt
#228
eljost
closed
1 year ago
1
Dftb3ob
#227
eljost
closed
1 year ago
3
ORCA Singlet-to-Triplet TDDFT ES_OPT AssertionError
#226
fredauski
closed
1 year ago
2
Nix Updates
#225
sheepforce
closed
1 year ago
0
optimizers/Optimizer: Fix wrong thresholds
#224
wangenau
closed
2 years ago
0
build(deps): bump joblib from 1.1.0 to 1.2.0
#223
dependabot[bot]
closed
2 years ago
0
Add additional options to the PySCF calculator
#222
wangenau
closed
2 years ago
0
Trust radius reduction for "Unexpected energy increase" of negligible size
#221
ptrab
closed
2 years ago
0
RICC2 hessian
#220
AdityaNPanda
closed
11 months ago
4
Preoptimization & AFIR
#219
eljost
opened
2 years ago
0
Advice concerning coordinate exceptions in COS calculations
#218
RaphaelRobidas
closed
2 years ago
4
Molecular integrals, new fragment connections
#217
eljost
closed
2 years ago
9
Evaluate reintroduction of auxillary interfragment bonds
#216
eljost
opened
2 years ago
0
highlight optimization criteria when being below their threshold in stdout
#215
ptrab
closed
2 years ago
0
Update OverlapCalculator.py
#214
ptrab
closed
9 months ago
1
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