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68 Open 65 Closed
68 Open 65 Closed
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Issues list

CalibrationMetrics does not work for datasets with varying numbers of atoms
#341 opened Sep 20, 2024 by lkkmpn
Smiles2Gromacs does not longer work with mdp files
#335 opened Aug 13, 2024 by PythonFZ
add ips-mace and ips-nequip and apax
#334 opened Aug 9, 2024 by PythonFZ
update dockerfile bug Something isn't working
#327 opened Aug 8, 2024 by M-R-Schaefer
1
loosen lazy loading constraints
#323 opened Aug 2, 2024 by PythonFZ
remove CP2KYaml
#317 opened Jul 25, 2024 by PythonFZ
fix disabled test #314
#315 opened Jul 24, 2024 by PythonFZ
Add installation instructions to external codes documentation Improvements or additions to documentation
#307 opened Jul 12, 2024 by M-R-Schaefer
use functools.cached_property
#302 opened May 23, 2024 by PythonFZ
mace supports yaml config enhancement New feature or request upstream related to upstream dependencies
#297 opened May 13, 2024 by PythonFZ
JAXMD repeat not working bug Something isn't working upstream related to upstream dependencies
#296 opened May 10, 2024 by Tetracarbonylnickel
2
support torch 2 upstream related to upstream dependencies
#295 opened May 8, 2024 by PythonFZ
CP2KSinglePoint: support Dipole
#293 opened Apr 25, 2024 by PythonFZ
1
CP2KSinglePoint
#292 opened Apr 23, 2024 by PythonFZ
CP2KSinglePoint: support for dftb
#291 opened Apr 23, 2024 by PythonFZ
expand docker container
#290 opened Apr 19, 2024 by PythonFZ
5 tasks
ips.nodes autocomplete doesn't work
#279 opened Apr 18, 2024 by PythonFZ
1
File is being read while building the graph?
#263 opened Feb 5, 2024 by PythonFZ
use rdkit2ase where appropiate
#259 opened Jan 11, 2024 by PythonFZ
set cuda via env not text
#256 opened Jan 6, 2024 by PythonFZ
AnalyseProcessAtoms : Allow custom reference
#254 opened Jan 4, 2024 by PythonFZ
written train and validation file looses info from the original file enhancement New feature or request
#242 opened Dec 10, 2023 by sandipde
1
3
project.create_experiment and run _exp seems buggy bug Something isn't working research zntrack
#241 opened Dec 10, 2023 by sandipde
roudn values for NPTThermostat
#235 opened Nov 15, 2023 by PythonFZ
MMK print smallest kernel value
#226 opened Nov 4, 2023 by PythonFZ
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