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zincware
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IPSuite
Machine Learned Interatomic Potential Tools
https://ipsuite.readthedocs.io
Eclipse Public License 2.0
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10
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`CP2KSinglePoint`: support Dipole
#293
PythonFZ
opened
6 months ago
1
CP2KSinglePoint
#292
PythonFZ
opened
6 months ago
0
CP2KSinglePoint: support for dftb
#291
PythonFZ
opened
6 months ago
0
expand docker container
#290
PythonFZ
opened
6 months ago
0
poetry lock and allow publishing
#289
PythonFZ
closed
3 months ago
0
update docker image
#288
PythonFZ
closed
6 months ago
0
remove index.rst on root
#287
PythonFZ
closed
6 months ago
0
updated docstrings
#286
M-R-Schaefer
closed
6 months ago
1
docker: jax is not on cuda
#285
PythonFZ
closed
6 months ago
0
try to cleanup disc space
#284
PythonFZ
closed
6 months ago
0
rename atoms / trajectory to structures.h5
#283
PythonFZ
closed
6 months ago
0
Rename modifiers
#282
M-R-Schaefer
closed
6 months ago
1
automatically publish to docker hub
#281
PythonFZ
closed
6 months ago
0
Prediction rework
#280
M-R-Schaefer
closed
6 months ago
0
`ips.nodes` autocomplete doesn't work
#279
PythonFZ
opened
6 months ago
1
add URL and docs and pypi badge
#278
PythonFZ
closed
6 months ago
0
add `maxstep` and remove unused `BatchASEGeoOpt`
#277
PythonFZ
closed
6 months ago
0
remove secret apax credentials
#276
PythonFZ
closed
6 months ago
0
use `ipsuite-core`
#275
PythonFZ
opened
6 months ago
0
support Python 3.11
#274
PythonFZ
closed
6 months ago
0
Metrics cleanup
#273
M-R-Schaefer
closed
6 months ago
0
Updates to the IPSuite Docs
#272
MrJulEnergy
opened
6 months ago
0
remove the usage of `get_deps_if_node` in all affected Nodes.
#271
PythonFZ
closed
6 months ago
0
use `zntrack.<>` instead of deprecated `zntrack.zn/dvc` modules
#270
PythonFZ
closed
6 months ago
0
Data id in atoms
#269
PythonFZ
opened
6 months ago
0
create docker image on push to main
#268
PythonFZ
closed
6 months ago
0
Add Citation
#267
PythonFZ
closed
7 months ago
0
use `mace-torch`
#266
PythonFZ
closed
6 months ago
0
Fix import of jax.config
#265
Tetracarbonylnickel
closed
7 months ago
0
Docs
#264
MrJulEnergy
closed
6 months ago
1
File is being read while building the graph?
#263
PythonFZ
opened
9 months ago
0
update mace to mace-torch and update apax
#262
PythonFZ
closed
6 months ago
0
ApaxJaxMD with `use momenta`
#261
PythonFZ
closed
9 months ago
1
Apax MD restarts
#260
PythonFZ
closed
3 months ago
1
use `rdkit2ase` where appropiate
#259
PythonFZ
opened
10 months ago
0
TorchD3 with NL reuse
#258
M-R-Schaefer
closed
10 months ago
0
Added isotropic strain option to NPTThermostat
#257
M-R-Schaefer
closed
7 months ago
2
set cuda via env not text
#256
PythonFZ
opened
10 months ago
0
MixCalculator
#255
PythonFZ
closed
9 months ago
0
`AnalyseProcessAtoms` : Allow custom reference
#254
PythonFZ
opened
10 months ago
0
return ax from scatter for external usage
#253
PythonFZ
opened
10 months ago
0
typo in EnergyUncertaintyHistogram
#252
M-R-Schaefer
closed
4 months ago
0
add description about docker container
#251
PythonFZ
closed
10 months ago
0
D3 Correction through TorchD3
#250
PythonFZ
closed
10 months ago
0
implementation of constrains in asegeoopt
#249
Tetracarbonylnickel
closed
10 months ago
2
ZnTrack, Mace, apax updates
#248
PythonFZ
closed
10 months ago
0
added MD22 dataset node
#247
M-R-Schaefer
closed
4 months ago
2
update MACE calculator
#246
PythonFZ
closed
10 months ago
1
Update pyproject.toml
#245
PythonFZ
closed
10 months ago
0
More generic configuration filter
#244
Tetracarbonylnickel
opened
11 months ago
1
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