Merge pull request #17 from SCMusson/releasev2.0.4

upgrading to v2.0.4 and modified handling of OpenMM or plugin not bei…

docs/source/conf.py

@@ -22,7 +22,7 @@
 author = ' S. C. Musson, M. T. Degiacomi'
 
 # The full version, including alpha/beta/rc tags
-release = '2.0.1'
+release = '2.0.4'
 
 
 # -- General configuration ---------------------------------------------------

setup.py

@@ -5,7 +5,7 @@
 
 setuptools.setup(
     name="molearn",
-    version="2.0.1",
+    version="2.0.4",
     author="S. C. Musson",
     long_description = long_description,
     long_description_content_type="text/markdown",

src/molearn/__init__.py

@@ -11,7 +11,7 @@
 
 
 __author__ = "V. K. Ramaswamy, S. C. Musson, C. G. Willcocks, M. T. Degiacomi"
-__version__ = '2.0.1'
+__version__ = '2.0.4'
 __date__ = '$Date: 2023-05-16 $'
 
 

src/molearn/analysis/__init__.py

@@ -10,10 +10,6 @@
 # if not, write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA.
 
 
-__author__ = "V. K. Ramaswamy, S. C. Musson, C. G. Willcocks, M. T. Degiacomi"
-__version__ = '2.0.1'
-__date__ = '$Date: 2023-05-16 $'
-
 from .analyser import MolearnAnalysis, as_numpy
 from .GUI import MolearnGUI
 from .path import oversample, get_path, get_path_aggregate

src/molearn/loss_functions/openmm_thread.py

@@ -1,16 +1,12 @@
 import os
 
-try:
-    from openmm import Platform
-    from openmm.app import ForceField, PDBFile, Simulation
-    from openmm.app import element as elem
-    import openmm
-    from openmm.app.forcefield import _createResidueSignature
-    from openmm.app.internal import compiled
-    from torchexposedintegratorplugin import TorchExposedIntegrator
-except ImportError as e:
-    import warnings
-    warnings.warn(f'{e}. Will not be able to use openmm.')
+from openmm import Platform
+from openmm.app import ForceField, PDBFile, Simulation
+from openmm.app import element as elem
+import openmm
+from openmm.app.forcefield import _createResidueSignature
+from openmm.app.internal import compiled
+from torchexposedintegratorplugin import TorchExposedIntegrator
 
 import torch
 import numpy as np

src/molearn/trainers/__init__.py

@@ -14,5 +14,20 @@
 
 from .trainer import *
 from .torch_physics_trainer import *
-from .openmm_physics_trainer import *
-from .sinkhorn_trainer import *
+
+
+
+class RaiseErrorOnInit:
+    module = 'unknown module is creating an ImportError'
+    def __init__(self,*args, **kwargs):
+        raise ImportError(f'{self.module}. Therefore {self.__class__.__name__} can not be used')
+try:
+    from .openmm_physics_trainer import *
+except ImportError as e:
+    import warnings
+    warnings.warn(f"{e}. OpenMM or openmmtorchplugin are not installed. If this is needed please install with `mamba install -c conda-forge openmmtorchplugin=1.1.3 openmm`")
+try:
+    from .sinkhorn_trainer import *
+except ImportError as e:
+    warnings.warn(f"{e}. sinkhorn is not installed. If this is needed please install with `pip install geomloss`")
+