eljost pysisyphus issues

eljost / 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

88 stars 31 forks source link

issues

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build(deps): bump certifi from 2023.7.22 to 2024.7.4

#307 dependabot[bot] closed 14 hours ago
0
build(deps): bump scikit-learn from 1.2.2 to 1.5.0

#306 dependabot[bot] closed 2 weeks ago
0
build(deps): bump urllib3 from 2.0.7 to 2.2.2

#305 dependabot[bot] closed 2 weeks ago
0
build(deps): bump tornado from 6.3.3 to 6.4.1

#304 dependabot[bot] closed 3 weeks ago
0
build(deps): bump requests from 2.31.0 to 2.32.0

#303 dependabot[bot] closed 3 weeks ago
0
nix: add turbomole and orca checks

#302 sheepforce closed 1 month ago
0
build(deps): bump jinja2 from 3.1.3 to 3.1.4

#301 dependabot[bot] closed 1 month ago
0
build(deps): bump pydantic from 1.10.8 to 1.10.13

#300 dependabot[bot] closed 1 month ago
0
build(deps): bump idna from 3.4 to 3.7

#299 dependabot[bot] closed 2 months ago
0
build(deps): bump pillow from 10.2.0 to 10.3.0

#298 dependabot[bot] closed 2 months ago
1
Unexpected multithreading handling for xtb in NEB

#297 O2-AC closed 3 months ago
3
Is it possible to add external potential?

#296 jjlex closed 3 months ago
0
Nix Updates

#295 sheepforce closed 3 months ago
0
build(deps): bump cryptography from 42.0.2 to 42.0.4

#294 dependabot[bot] closed 3 months ago
1
CFOUR Calculator

#293 bapride11 closed 4 months ago
5
Help with AFIR calculation

#292 danstine opened 4 months ago
1
build(deps): bump cryptography from 41.0.6 to 42.0.2

#291 dependabot[bot] closed 4 months ago
0
Add CFOUR Calculator support

#290 bapride11 closed 4 months ago
2
Update README.md

#289 computerscienceiscool closed 4 months ago
1
build(deps): bump cryptography from 41.0.6 to 42.0.0

#288 dependabot[bot] closed 4 months ago
1
TypeError: __init__() got an unexpected keyword argument 'cluster'

#287 manuelperezesc opened 5 months ago
3
thermo module 'QCData' is not defined

#286 sespic closed 5 months ago
2
Suppress printing/file i/o option

#285 ncasetti7 closed 5 months ago
2
build(deps): bump pillow from 10.0.1 to 10.2.0

#284 dependabot[bot] closed 5 months ago
1
build(deps): bump jinja2 from 3.1.2 to 3.1.3

#283 dependabot[bot] closed 5 months ago
1
build(deps): bump fonttools from 4.39.4 to 4.43.0

#282 dependabot[bot] closed 5 months ago
1
Overlap.render_cdd_cube() seems broken

#281 eljost opened 6 months ago
0
build(deps): bump paramiko from 3.2.0 to 3.4.0

#280 dependabot[bot] closed 6 months ago
1
build(deps): bump cryptography from 41.0.4 to 41.0.6

#279 dependabot[bot] closed 7 months ago
1
DifferentPrimitivesException in some COS calculations

#278 RaphaelRobidas opened 7 months ago
3
Add param iterations to XTB Calculator

#277 xjf729 closed 7 months ago
0
Add param force_only to Optimizer

#276 xjf729 closed 7 months ago
1
rx_modes not detected

#275 rayzhel opened 8 months ago
3
use popen.communicate to replace popen.wait

#274 xjf729 closed 8 months ago
2
add: merging of mol2 files w/ atom deletion & bond formation

#273 eljost closed 8 months ago
1
build(deps): bump urllib3 from 2.0.6 to 2.0.7

#272 dependabot[bot] closed 8 months ago
1
Nix Updates

#271 sheepforce closed 8 months ago
1
build(deps): bump pillow from 9.5.0 to 10.0.1

#270 dependabot[bot] closed 9 months ago
1
build(deps): bump urllib3 from 2.0.2 to 2.0.6

#269 dependabot[bot] closed 9 months ago
0
build(deps): bump cryptography from 41.0.3 to 41.0.4

#268 dependabot[bot] closed 9 months ago
1
Support for SE-GSM?

#267 mhyeok1 closed 8 months ago
1
build(deps): bump tornado from 6.3.2 to 6.3.3

#266 dependabot[bot] closed 10 months ago
1
DMA, Local force constants, Marcus dimension

#265 eljost opened 11 months ago
1
fix: energies from Composite calculator weren't float

#264 eljost closed 11 months ago
0
build(deps): bump cryptography from 41.0.2 to 41.0.3

#263 dependabot[bot] closed 11 months ago
1
FileNotFoundError

#262 kleflick closed 8 months ago
1
build(deps): bump certifi from 2023.5.7 to 2023.7.22

#261 dependabot[bot] closed 11 months ago
1
Implement uniform interface for loading (stored) wavefunction

#260 eljost opened 11 months ago
0
build(deps): bump cryptography from 41.0.1 to 41.0.2

#259 dependabot[bot] closed 11 months ago
1
Enhancements to Psi4 Handling, Thread Management, and Alignment for Calculations

#258 Marclie closed 11 months ago
4