bayesianflow-for-chem 2.2.2__tar.gz → 2.2.3__tar.gz

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  1. {bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/PKG-INFO +1 -1
  2. {bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/bayesianflow_for_chem/__init__.py +1 -1
  3. {bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/bayesianflow_for_chem/cli.py +1 -1
  4. {bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/bayesianflow_for_chem/model.py +3 -0
  5. {bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/bayesianflow_for_chem.egg-info/PKG-INFO +1 -1
  6. {bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/LICENSE +0 -0
  7. {bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/README.md +0 -0
  8. {bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/bayesianflow_for_chem/_data/vocab.txt +0 -0
  9. {bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/bayesianflow_for_chem/data.py +0 -0
  10. {bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/bayesianflow_for_chem/scorer.py +0 -0
  11. {bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/bayesianflow_for_chem/spectra.py +0 -0
  12. {bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/bayesianflow_for_chem/tool.py +0 -0
  13. {bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/bayesianflow_for_chem/train.py +0 -0
  14. {bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/bayesianflow_for_chem.egg-info/SOURCES.txt +0 -0
  15. {bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/bayesianflow_for_chem.egg-info/dependency_links.txt +0 -0
  16. {bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/bayesianflow_for_chem.egg-info/entry_points.txt +0 -0
  17. {bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/bayesianflow_for_chem.egg-info/requires.txt +0 -0
  18. {bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/bayesianflow_for_chem.egg-info/top_level.txt +0 -0
  19. {bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/pyproject.toml +0 -0
  20. {bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/setup.cfg +0 -0
  21. {bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/setup.py +0 -0
  22. {bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/test/test_cli_plugin.py +0 -0
  23. {bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/test/test_jit_compatibility.py +0 -0
  24. {bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/test/test_merge_lora.py +0 -0
  25. {bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/test/test_molecular_embedding.py +0 -0
{bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: bayesianflow_for_chem
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- Version: 2.2.2
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+ Version: 2.2.3
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  Summary: Bayesian flow network framework for Chemistry
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  Home-page: https://augus1999.github.io/bayesian-flow-network-for-chemistry/
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  Author: Nianze A. Tao
{bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/bayesianflow_for_chem/__init__.py RENAMED
@@ -16,7 +16,7 @@ __all__ = [
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  "MLP",
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  "EnsembleChemBFN",
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  ]
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- __version__ = "2.2.2"
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+ __version__ = "2.2.3"
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  __author__ = "Nianze A. Tao (Omozawa Sueno)"
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{bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/bayesianflow_for_chem/cli.py RENAMED
@@ -696,7 +696,7 @@ def main_script(version: str) -> None:
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  with open(runtime_config["inference"]["result_file"], "w") as f:
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  f.write("\n".join(mols))
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  # ------- finished -------
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- print(" ####### job finished #######")
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+ print("*" * 25 + " job finished " + "*" * 25)
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  print(_END_MESSAGE)
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{bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/bayesianflow_for_chem/model.py RENAMED
@@ -1171,6 +1171,9 @@ class EnsembleChemBFN(ChemBFN):
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  assert (
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  isinstance(c, dict) is self._label_is_dict
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  ), f"`c` should be a {'`dict` instance' if self._label_is_dict else '`list` instance'} but got {type(c)} instand."
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+ assert len(c) == len(
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+ self.models
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+ ), f"Number of conditions should match the number of LoRA models. We have {len(self.models)} LoRA models but {len(c)} conditions were provided."
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  out: Dict[str, Tensor] = {}
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  if isinstance(c, list):
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  c = dict(zip([f"val_{i}" for i in range(len(c))], c))
{bayesianflow_for_chem-2.2.2 → bayesianflow_for_chem-2.2.3}/bayesianflow_for_chem.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: bayesianflow_for_chem
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- Version: 2.2.2
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+ Version: 2.2.3
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  Summary: Bayesian flow network framework for Chemistry
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  Home-page: https://augus1999.github.io/bayesian-flow-network-for-chemistry/
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  Author: Nianze A. Tao