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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 tornado from 6.4.1 to 6.4.2
#315
dependabot[bot]
closed
6 days ago
0
nix updates
#314
sheepforce
opened
3 weeks ago
3
Add gpu4pyscf support, fix bug with pyscf density fitting
#313
henryw7
closed
2 weeks ago
2
Restructure code to expect multipole moment integrals in the last dimension
#312
eljost
opened
3 months ago
0
build(deps): bump cryptography from 42.0.4 to 43.0.1
#311
dependabot[bot]
closed
3 months ago
0
Add Geodesic interpolation
#310
cvsik
closed
3 months ago
3
Geo. Opt. in redundant coordinates
#309
sespic
opened
3 months ago
1
build(deps): bump zipp from 3.15.0 to 3.19.1
#308
dependabot[bot]
closed
4 months ago
0
build(deps): bump certifi from 2023.7.22 to 2024.7.4
#307
dependabot[bot]
closed
4 months ago
0
build(deps): bump scikit-learn from 1.2.2 to 1.5.0
#306
dependabot[bot]
closed
5 months ago
0
build(deps): bump urllib3 from 2.0.7 to 2.2.2
#305
dependabot[bot]
closed
5 months ago
0
build(deps): bump tornado from 6.3.3 to 6.4.1
#304
dependabot[bot]
closed
5 months ago
0
build(deps): bump requests from 2.31.0 to 2.32.0
#303
dependabot[bot]
closed
5 months ago
0
nix: add turbomole and orca checks
#302
sheepforce
closed
6 months ago
0
build(deps): bump jinja2 from 3.1.3 to 3.1.4
#301
dependabot[bot]
closed
6 months ago
0
build(deps): bump pydantic from 1.10.8 to 1.10.13
#300
dependabot[bot]
closed
6 months ago
0
build(deps): bump idna from 3.4 to 3.7
#299
dependabot[bot]
closed
7 months ago
0
build(deps): bump pillow from 10.2.0 to 10.3.0
#298
dependabot[bot]
closed
7 months ago
1
Unexpected multithreading handling for xtb in NEB
#297
O2-AC
closed
8 months ago
3
Is it possible to add external potential?
#296
jjlex
closed
8 months ago
0
Nix Updates
#295
sheepforce
closed
8 months ago
0
build(deps): bump cryptography from 42.0.2 to 42.0.4
#294
dependabot[bot]
closed
8 months ago
1
CFOUR Calculator
#293
greghjones
closed
9 months ago
5
Help with AFIR calculation
#292
danstine
opened
9 months ago
1
build(deps): bump cryptography from 41.0.6 to 42.0.2
#291
dependabot[bot]
closed
9 months ago
0
Add CFOUR Calculator support
#290
greghjones
closed
9 months ago
2
Update README.md
#289
computerscienceiscool
closed
9 months ago
1
build(deps): bump cryptography from 41.0.6 to 42.0.0
#288
dependabot[bot]
closed
9 months ago
1
TypeError: __init__() got an unexpected keyword argument 'cluster'
#287
manuelperezesc
opened
10 months ago
3
thermo module 'QCData' is not defined
#286
sespic
closed
10 months ago
2
Suppress printing/file i/o option
#285
ncasetti7
closed
10 months ago
2
build(deps): bump pillow from 10.0.1 to 10.2.0
#284
dependabot[bot]
closed
10 months ago
1
build(deps): bump jinja2 from 3.1.2 to 3.1.3
#283
dependabot[bot]
closed
10 months ago
1
build(deps): bump fonttools from 4.39.4 to 4.43.0
#282
dependabot[bot]
closed
10 months ago
1
Overlap.render_cdd_cube() seems broken
#281
eljost
opened
11 months ago
0
build(deps): bump paramiko from 3.2.0 to 3.4.0
#280
dependabot[bot]
closed
11 months ago
1
build(deps): bump cryptography from 41.0.4 to 41.0.6
#279
dependabot[bot]
closed
12 months ago
1
DifferentPrimitivesException in some COS calculations
#278
RaphaelRobidas
opened
1 year ago
3
Add param iterations to XTB Calculator
#277
xjf729
closed
12 months ago
0
Add param force_only to Optimizer
#276
xjf729
closed
12 months ago
1
rx_modes not detected
#275
rayzhel
opened
1 year ago
3
use popen.communicate to replace popen.wait
#274
xjf729
closed
1 year ago
2
add: merging of mol2 files w/ atom deletion & bond formation
#273
eljost
closed
1 year ago
1
build(deps): bump urllib3 from 2.0.6 to 2.0.7
#272
dependabot[bot]
closed
1 year ago
1
Nix Updates
#271
sheepforce
closed
1 year ago
1
build(deps): bump pillow from 9.5.0 to 10.0.1
#270
dependabot[bot]
closed
1 year ago
1
build(deps): bump urllib3 from 2.0.2 to 2.0.6
#269
dependabot[bot]
closed
1 year ago
0
build(deps): bump cryptography from 41.0.3 to 41.0.4
#268
dependabot[bot]
closed
1 year ago
1
Support for SE-GSM?
#267
mhyeok1
closed
1 year ago
1
build(deps): bump tornado from 6.3.2 to 6.3.3
#266
dependabot[bot]
closed
1 year ago
1
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