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Issues list
Second derivative warnings during tests
Priority: Low
Non-urgent issues to handle last.
#316
opened Jul 24, 2024 by
PicoCentauri
Checkpointing is CUDA-specific (?)
Infrastructure: Miscellaneous
General infrastructure issues
Priority: Medium
Important issues to address after high priority.
#312
opened Jul 23, 2024 by
frostedoyster
Print more information if a device is not available
Infrastructure: Miscellaneous
General infrastructure issues
Priority: High
Critical issues needing immediate attention.
#311
opened Jul 22, 2024 by
frostedoyster
Underscores in target names break something
Infrastructure: Data
Related to data handling like readers and datasets
Priority: Medium
Important issues to address after high priority.
#310
opened Jul 22, 2024 by
frostedoyster
Save final checkpoint (and final model?) also in output folder
Infrastructure: Miscellaneous
General infrastructure issues
Priority: High
Critical issues needing immediate attention.
#309
opened Jul 21, 2024 by
frostedoyster
Wrong json schema for fixed composition weights
Alchemical Model
Alchemical model experimental architecture
Priority: High
Critical issues needing immediate attention.
SOAP BPNN
SOAP BPNN experimental architecture
#306
opened Jul 19, 2024 by
frostedoyster
Restarting is not the same as a single training run
Priority: Medium
Important issues to address after high priority.
SOAP BPNN
SOAP BPNN experimental architecture
#283
opened Jul 5, 2024 by
frostedoyster
Add a Python evaluator?
Infrastructure: Miscellaneous
General infrastructure issues
Priority: Medium
Important issues to address after high priority.
#281
opened Jul 3, 2024 by
frostedoyster
Automatically Importing Rascaline's JSON Schema
GAP
GAP experimental architecture
Priority: Low
Non-urgent issues to handle last.
SOAP BPNN
SOAP BPNN experimental architecture
#278
opened Jul 2, 2024 by
PicoCentauri
Add presets?
Infrastructure: CLI
Related to the command line interface
Priority: Medium
Important issues to address after high priority.
#273
opened Jun 27, 2024 by
spozdn
Create a Issues to be discussed by the contributors
Infrastructure: Miscellaneous
General infrastructure issues
Priority: Medium
Important issues to address after high priority.
torch.nn.Module
for the composition weights
Discussion
#269
opened Jun 21, 2024 by
PicoCentauri
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
Remove checks for Non-urgent issues to handle last.
vesin
Priority: Low
#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
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
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
eval
: allow user to request properties
Infrastructure: CLI
#192
opened May 18, 2024 by
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
Use Non-urgent issues to handle last.
ModelMetadata()
Priority: Low
#140
opened Mar 12, 2024 by
frostedoyster
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
ProTip!
Updated in the last three days: updated:>2024-07-21.