4444FMDL_EXP_PATH : str = os .path .join (FMDL_DATA_PATH , "experiments" )
4545""" Path to the project experiments folder """
4646
47- FMDL_MAICOS_NCORES : int | None = int (os .environ ["FMDL_MAICOS_NCORES" ]) if "FMDL_MAICOS_NCORES" in os .environ else None
48- """ Number of cores for parallel MAICoS trajectory centering.
49- None (default): use all cores if joblib is installed, else sequential.
50- Set to 1 to force sequential processing. """
51-
5247try :
5348 import rdkit # pyright: ignore[reportMissingImports] # noqa: F401
5449
@@ -93,14 +88,9 @@ def raise_if_subpath_of_dblspec(p: str) -> None:
9388 for p in [FMDL_DATA_PATH , FMDL_EXP_PATH , FMDL_MOL_PATH , FMDL_SIMU_PATH ]:
9489 raise_if_subpath_of_dblspec (p )
9590
96- try :
97- from fairmd .lipids import molecules
98-
99- _ = len (molecules .lipids_set )
100- except Exception :
101- # avoiding circular imports and import-time failures
102- pass
91+ from fairmd .lipids import molecules
10392
93+ _ = len (molecules .lipids_set )
10494 print (
10595 f"FAIRMD Lipids is initialized from the folder: { FMDL_DATA_PATH } \n "
10696 "---------------------------------------------------------------" ,
@@ -110,24 +100,21 @@ def raise_if_subpath_of_dblspec(p: str) -> None:
110100 # so we should not complain that directories don't exist
111101 pass
112102else :
113- # Avoid failing on import in docs / CI / test environments
114- if os .environ .get ("READTHEDOCS" ) or os .environ .get ("CI" ):
115- pass
116- else :
117- msg = f"""
103+ msg = f"""
118104Error: no data folder { FMDL_DATA_PATH } .
119105If Data folder was not created, please create it by using
120106 $ fmdl_initialize_data.py toy
121107 OR
122108 $ fmdl_initialize_data.py stable
123109and then specify by FMDL_DATA_PATH environment variable."""
124- raise RuntimeError (msg )
110+ raise RuntimeError (msg )
125111
112+ # reexport progress to use globally instead of tqdm
113+ from fairmd .lipids ._base import progress # noqa: E402
126114
127115__all__ = [
128116 "FMDL_DATA_PATH" ,
129117 "FMDL_EXP_PATH" ,
130- "FMDL_MAICOS_NCORES" ,
131118 "FMDL_MOL_PATH" ,
132119 "FMDL_SIMU_PATH" ,
133120 "RCODE_COMPUTED" ,
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