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35 Open 81 Closed
35 Open 81 Closed
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Issues list

ZBL follow-up Infrastructure: Miscellaneous General infrastructure issues Priority: Medium Important issues to address after high priority.
#355 opened Oct 9, 2024 by frostedoyster
@frostedoyster
Evaluation timings don't take into account torchscript warm-up Infrastructure: Logging Related to logging Priority: Medium Important issues to address after high priority.
#354 opened Oct 9, 2024 by frostedoyster
@frostedoyster
Add architecture version when checkpointing Priority: Medium Important issues to address after high priority.
#351 opened Oct 3, 2024 by PicoCentauri
Downloading pre-trained models Discussion Issues to be discussed by the contributors Infrastructure: CLI Related to the command line interface Priority: High Critical issues needing immediate attention.
#343 opened Sep 24, 2024 by PicoCentauri
1
@PicoCentauri
2
Can we improve architecture installation? Infrastructure: CLI Related to the command line interface Priority: High Critical issues needing immediate attention.
#342 opened Sep 23, 2024 by PicoCentauri
@PicoCentauri
3
Tests are too slow Priority: Medium Important issues to address after high priority.
#340 opened Sep 23, 2024 by Luthaf
1
Unclear usage of energy key Documentation Improvements or additions to documentation Infrastructure: Data Related to data handling like readers and datasets
#339 opened Sep 21, 2024 by bananenpampe
9
Print evaluation time per structure Infrastructure: Miscellaneous General infrastructure issues Priority: High Critical issues needing immediate attention.
#338 opened Sep 20, 2024 by frostedoyster
@frostedoyster
1
How to train a PET model with the current metatrain version? Documentation Improvements or additions to documentation PET PET experimental architecture
#336 opened Sep 20, 2024 by bananenpampe
5
Override option does not work with more than one overridden field Infrastructure: CLI Related to the command line interface Priority: High Critical issues needing immediate attention.
#329 opened Aug 7, 2024 by frostedoyster
Print learning rate decreases Alchemical Model Alchemical model experimental architecture Priority: Medium Important issues to address after high priority. SOAP BPNN SOAP BPNN experimental architecture
#327 opened Jul 29, 2024 by frostedoyster
@frostedoyster
1
User input "gpu" is inplaced renamed to "cuda" Good first issue Good for newcomers Infrastructure: Miscellaneous General infrastructure issues Priority: Medium Important issues to address after high priority.
#326 opened Jul 29, 2024 by PicoCentauri
Link or put multi-GPU training docs inside SOAP-BPNN docs SOAP BPNN SOAP BPNN experimental architecture
#325 opened Jul 29, 2024 by PicoCentauri
NanoPET fails the test set evaluation in the end of training Bug Something isn't working NanoPET Nanopet model experimental architecture Priority: Medium Important issues to address after high priority.
#324 opened Jul 28, 2024 by abmazitov
1
No device and batch size selection during eval Infrastructure: CLI Related to the command line interface Priority: Medium Important issues to address after high priority.
#322 opened Jul 27, 2024 by abmazitov
@abmazitov
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
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
@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
@frostedoyster
2
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
@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
@spozdn @PicoCentauri @frostedoyster
9
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
3
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
ProTip! What’s not been updated in a month: updated:<2024-09-11.