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62 Open 59 Closed
62 Open 59 Closed
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Issues list

use functools.cached_property
#302 opened May 23, 2024 by PythonFZ
Do not circumvent DVC filesystem
#301 opened May 22, 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
typo in EnergyUncertaintyHistogram documentation Improvements or additions to documentation
#252 opened Jan 2, 2024 by M-R-Schaefer
@M-R-Schaefer
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
Write out index of most uncertain atom enhancement New feature or request
#220 opened Oct 31, 2023 by M-R-Schaefer
Should data_id have a default value discussion
#214 opened Oct 15, 2023 by PythonFZ
1
Restart Nodes
#209 opened Sep 23, 2023 by PythonFZ
CP2KSinglePoint might not work with dvc queue research
#202 opened Sep 15, 2023 by PythonFZ
Store ab initio and MLP energies in a single file
#198 opened Sep 9, 2023 by PythonFZ
3
ForcesHistogram bins
#196 opened Sep 4, 2023 by PythonFZ
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