Fix redundant alchemlyb imports.

Author: lohedges

src/BioSimSpace/FreeEnergy/_relative.py

@@ -42,29 +42,6 @@
     _logger = _logging.getLogger("pymbar")
     _logger.setLevel(_logging.ERROR)
 
-    # Handle alchemlyb MBAR API changes.
-    try:
-        from alchemlyb.estimators import AutoMBAR as _AutoMBAR
-    except ImportError:
-        from alchemlyb.estimators import MBAR as _AutoMBAR
-    from alchemlyb.estimators import TI as _TI
-    from alchemlyb.postprocessors.units import to_kcalmol as _to_kcalmol
-    from alchemlyb.parsing.amber import extract_dHdl as _amber_extract_dHdl
-    from alchemlyb.parsing.amber import extract_u_nk as _amber_extract_u_nk
-    from alchemlyb.parsing.gmx import extract_dHdl as _gmx_extract_dHdl
-    from alchemlyb.parsing.gmx import extract_u_nk as _gmx_extract_u_nk
-    from alchemlyb.preprocessing.subsampling import (
-        equilibrium_detection as _equilibrium_detection,
-    )
-    from alchemlyb.preprocessing.subsampling import (
-        statistical_inefficiency as _statistical_inefficiency,
-    )
-    from alchemlyb.preprocessing.subsampling import slicing as _slicing
-    from alchemlyb.preprocessing.subsampling import decorrelate_u_nk, decorrelate_dhdl
-    from alchemlyb.postprocessors.units import to_kcalmol as _to_kcalmol
-    from alchemlyb.postprocessors.units import kJ2kcal as _kJ2kcal
-    from alchemlyb.postprocessors.units import R_kJmol as _R_kJmol
-
 from sire.legacy.Base import getBinDir as _getBinDir
 from sire.legacy.Base import getShareDir as _getShareDir
 
@@ -1305,7 +1282,11 @@ def _analyse_internal(files, temperatures, lambdas, engine, estimator, **kwargs)
         import warnings as _warnings
 
         import numpy as _np
-        from alchemlyb.estimators import MBAR as _AutoMBAR
+
+        try:
+            from alchemlyb.estimators import AutoMBAR as _AutoMBAR
+        except ImportError:
+            from alchemlyb.estimators import MBAR as _AutoMBAR
         from alchemlyb.estimators import TI as _TI
         from alchemlyb.postprocessors.units import to_kcalmol as _to_kcalmol
 

src/BioSimSpace/Sandpit/Exscientia/FreeEnergy/_alchemical_free_energy.py

@@ -36,21 +36,6 @@
 # need to try_import it.
 _alchemlyb = _try_import("alchemlyb")
 
-if _have_imported(_alchemlyb):
-    from alchemlyb.postprocessors.units import R_kJmol as _R_kJmol
-    from alchemlyb.postprocessors.units import kJ2kcal as _kJ2kcal
-    from alchemlyb.preprocessing.subsampling import (
-        statistical_inefficiency as _statistical_inefficiency,
-    )
-    from alchemlyb.workflows import ABFE
-
-    try:
-        from alchemlyb.estimators import AutoMBAR as _AutoMBAR
-    except ImportError:
-        from alchemlyb.estimators import MBAR as _AutoMBAR
-    from alchemlyb.estimators import TI as _TI
-    from alchemlyb.postprocessors.units import to_kcalmol as _to_kcalmol
-
 from sire.legacy.Base import getBinDir as _getBinDir
 from sire.legacy.Base import getShareDir as _getShareDir
 
@@ -767,7 +752,10 @@ def _analyse_somd(work_dir=None, estimator=None):
         """
         from glob import glob as _glob
 
-        from alchemlyb.estimators import MBAR as _AutoMBAR
+        try:
+            from alchemlyb.estimators import AutoMBAR as _AutoMBAR
+        except ImportError:
+            from alchemlyb.estimators import MBAR as _AutoMBAR
         from alchemlyb.estimators import TI as _TI
         from alchemlyb.postprocessors.units import to_kcalmol as _to_kcalmol
         from alchemlyb.preprocessing.subsampling import (