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19 Open 63 Closed
19 Open 63 Closed
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Issues list

Dramatic overhead of metatrain for MD in LAMMPS
#274 opened Jun 27, 2024 by spozdn
4
Add presets?
#273 opened Jun 27, 2024 by spozdn
8
Checkpoints are always exported in float32 and cpu, no matter the data type of the checkpoint Priority: High Critical issues needing immediate attention.
#272 opened Jun 26, 2024 by frostedoyster
@frostedoyster
Create a torch.nn.Module for the composition weights Discussion Issues to be discussed by the contributors Infrastructure: Miscellaneous General infrastructure issues Priority: Medium Important issues to address after high priority.
#269 opened Jun 21, 2024 by PicoCentauri
1
Add a short range repulsive potential as baseline potential Discussion Issues to be discussed by the contributors Priority: Medium Important issues to address after high priority.
#265 opened Jun 19, 2024 by PicoCentauri
2
Remove checks for vesin Priority: Low Non-urgent issues to handle last.
#263 opened Jun 14, 2024 by frostedoyster
Non-distributed multi-GPU training Alchemical Model Alchemical model experimental architecture PET PET experimental architecture Priority: Low Non-urgent issues to handle last. SOAP BPNN SOAP BPNN experimental architecture
#257 opened Jun 13, 2024 by frostedoyster
@frostedoyster
Decide on version scheme Discussion Issues to be discussed by the contributors Priority: Medium Important issues to address after high priority.
#224 opened Jun 3, 2024 by PicoCentauri
1
Allow for specification of a train set size Discussion Issues to be discussed by the contributors Infrastructure: Data Related to data handling like readers and datasets
#212 opened May 28, 2024 by jwa7
PET & Alchemical-model produce different results with same random seed Alchemical Model Alchemical model experimental architecture PET PET experimental architecture Priority: Medium Important issues to address after high priority.
#211 opened May 28, 2024 by HannaTuerk
@frostedoyster
1
eval: allow user to request properties Infrastructure: CLI Related to the command line interface Priority: Medium Important issues to address after high priority.
#192 opened May 18, 2024 by frostedoyster
@frostedoyster
Provide models with pre-computed neighbor lists during training Discussion Issues to be discussed by the contributors Infrastructure: CLI Related to the command line interface
#189 opened May 17, 2024 by Luthaf
Add utilities for short-range repulsive energy Infrastructure: Miscellaneous General infrastructure issues Priority: Low Non-urgent issues to handle last.
#159 opened Mar 28, 2024 by Luthaf
Decide on range of supported version for the core dependencies, and test them in CI Discussion Issues to be discussed by the contributors Infrastructure: Miscellaneous General infrastructure issues Priority: Low Non-urgent issues to handle last.
#157 opened Mar 18, 2024 by Luthaf
Show authors/maintainers in documentation and error messages Documentation Improvements or additions to documentation Infrastructure: CLI Related to the command line interface Priority: Medium Important issues to address after high priority.
#154 opened Mar 15, 2024 by Luthaf
@PicoCentauri
Set a reader library instead of file suffix Infrastructure: Data Related to data handling like readers and datasets Priority: Medium Important issues to address after high priority.
#153 opened Mar 15, 2024 by PicoCentauri
@PicoCentauri
3
Use ModelMetadata() Priority: Low Non-urgent issues to handle last.
#140 opened Mar 12, 2024 by frostedoyster
@frostedoyster
1
Remove XYZ data files from the repo Infrastructure: Data Related to data handling like readers and datasets Priority: Low Non-urgent issues to handle last.
#93 opened Feb 20, 2024 by Luthaf
References in documentation/logs Documentation Improvements or additions to documentation Infrastructure: Logging Related to logging Priority: Low Non-urgent issues to handle last.
#90 opened Feb 20, 2024 by frostedoyster
1
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