bayesianflow-for-chem 2.2.3__py3-none-any.whl → 2.2.4__py3-none-any.whl

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Files changed (8) hide show
  1. bayesianflow_for_chem/__init__.py +1 -1
  2. bayesianflow_for_chem/cli.py +1 -1
  3. {bayesianflow_for_chem-2.2.3.dist-info → bayesianflow_for_chem-2.2.4.dist-info}/METADATA +1 -1
  4. {bayesianflow_for_chem-2.2.3.dist-info → bayesianflow_for_chem-2.2.4.dist-info}/RECORD +8 -8
  5. {bayesianflow_for_chem-2.2.3.dist-info → bayesianflow_for_chem-2.2.4.dist-info}/WHEEL +0 -0
  6. {bayesianflow_for_chem-2.2.3.dist-info → bayesianflow_for_chem-2.2.4.dist-info}/entry_points.txt +0 -0
  7. {bayesianflow_for_chem-2.2.3.dist-info → bayesianflow_for_chem-2.2.4.dist-info}/licenses/LICENSE +0 -0
  8. {bayesianflow_for_chem-2.2.3.dist-info → bayesianflow_for_chem-2.2.4.dist-info}/top_level.txt +0 -0
bayesianflow_for_chem/__init__.py CHANGED
@@ -16,7 +16,7 @@ __all__ = [
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  "MLP",
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  "EnsembleChemBFN",
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  ]
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- __version__ = "2.2.3"
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+ __version__ = "2.2.4"
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  __author__ = "Nianze A. Tao (Omozawa Sueno)"
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bayesianflow_for_chem/cli.py CHANGED
@@ -569,7 +569,7 @@ def main_script(version: str) -> None:
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  model = Model(bfn, mlp, scorer)
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  model.model.semi_autoregressive = runtime_config["train"]["semi_autoregressive"]
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  # ####### strat training #######
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- os.environ["PYTORCH_CUDA_ALLOC_CONF"] = "max_split_size_mb:128"
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+ os.environ["PYTORCH_ALLOC_CONF"] = "max_split_size_mb:128"
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  if not runtime_config["train"]["dynamic_padding"]:
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  os.environ["MAX_PADDING_LENGTH"] = f"{lmax}" # important!
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  torch.set_float32_matmul_precision("medium")
{bayesianflow_for_chem-2.2.3.dist-info → bayesianflow_for_chem-2.2.4.dist-info}/METADATA 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: 2.2.3
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+ Version: 2.2.4
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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-2.2.3.dist-info → bayesianflow_for_chem-2.2.4.dist-info}/RECORD RENAMED
@@ -1,5 +1,5 @@
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- bayesianflow_for_chem/__init__.py,sha256=wSsMRWApbgzqGai_FC2FjYwhSPhb1_3cC_LS8bzDp84,642
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- bayesianflow_for_chem/cli.py,sha256=1EeYK1blI3PQDDk3idpnPzaI9wwsakDWMWpBvZ0Np18,27360
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+ bayesianflow_for_chem/__init__.py,sha256=D8epBAgtFDRFNeDRGzxd2ya2PBz8b6RApxZigYVOhjg,642
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+ bayesianflow_for_chem/cli.py,sha256=WrZTqjuuVpr3uN-zfugQHQgY3F9SYLdgkg5FIL08K9Q,27355
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  bayesianflow_for_chem/data.py,sha256=jOzcOO5FDNju8hnaimT_WI8sjdaiOHDalDIOEOpLjEE,6643
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  bayesianflow_for_chem/model.py,sha256=fH4z1Yr504j8PprtJXVJKJfMOOE9c6iBlUMVAaSaBmY,57766
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  bayesianflow_for_chem/scorer.py,sha256=gQFUlkyxitch02ntqcRh1ZS8aondKLynW5U6NfTQTb4,4084
@@ -7,9 +7,9 @@ bayesianflow_for_chem/spectra.py,sha256=Ba9ib1aDvTtDYbH3b4d-lIty3ZSQMu7jwehuV2Km
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  bayesianflow_for_chem/tool.py,sha256=pAEGfYzEiquu9cTM0Te8EAAr2RPRRObGCzLk9uXaw8o,23686
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  bayesianflow_for_chem/train.py,sha256=7AU0A-eZwzSYsLyIe3OxGTNWPnhGpHmVUaQLplV2Fn8,9886
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  bayesianflow_for_chem/_data/vocab.txt,sha256=HgtAZmpWYk4y8PqEVC4vqut1vE75DfRKE_10s2UW0rU,790
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- bayesianflow_for_chem-2.2.3.dist-info/licenses/LICENSE,sha256=hIahDEOTzuHCU5J2nd07LWwkLW7Hko4UFO__ffsvB-8,34523
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- bayesianflow_for_chem-2.2.3.dist-info/METADATA,sha256=9pTZHEM-8EYcyiEzZMz1qjN5mo713EqUMVMiLapvWgA,6476
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- bayesianflow_for_chem-2.2.3.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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- bayesianflow_for_chem-2.2.3.dist-info/entry_points.txt,sha256=N63RMoJsr8rxuKxc7Fj802SL8J5AlpCoPkS8E3IFPLI,54
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- bayesianflow_for_chem-2.2.3.dist-info/top_level.txt,sha256=KHsanI3BMCt8D9Qpze2ycrF6nMa3PyojgO6eS1c8kco,22
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- bayesianflow_for_chem-2.2.3.dist-info/RECORD,,
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+ bayesianflow_for_chem-2.2.4.dist-info/licenses/LICENSE,sha256=hIahDEOTzuHCU5J2nd07LWwkLW7Hko4UFO__ffsvB-8,34523
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+ bayesianflow_for_chem-2.2.4.dist-info/METADATA,sha256=qw3d6fSIxFO19T8kFNSy8Tg8ne2GLM5cQCDqHS3f-ds,6476
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+ bayesianflow_for_chem-2.2.4.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+ bayesianflow_for_chem-2.2.4.dist-info/entry_points.txt,sha256=N63RMoJsr8rxuKxc7Fj802SL8J5AlpCoPkS8E3IFPLI,54
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+ bayesianflow_for_chem-2.2.4.dist-info/top_level.txt,sha256=KHsanI3BMCt8D9Qpze2ycrF6nMa3PyojgO6eS1c8kco,22
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+ bayesianflow_for_chem-2.2.4.dist-info/RECORD,,