Merge branch 'better-cp2k-kill' of github.com:exalearn/ExaMol into be…

…tter-cp2k-kill

envs/environment-cpu.yml

@@ -34,7 +34,7 @@ dependencies:
 
     # Temporary: Use a patched version of ASE 
     #  Fixes a bug in Gaussian parsing and has support for new MOPAC
-    - git+https://gitlab.com/ase/ase.git
+    - git+https://gitlab.com/wardlt/ase.git@cp2k-context
 
     # Need torch for BOTorch
     - -e ..[botorch,test]

examol/simulate/ase/__init__.py

@@ -55,7 +55,7 @@
   &END QS
   &SCF
     &OUTER_SCF
-      MAX_SCF 5
+      MAX_SCF 3
     &END OUTER_SCF
     &OT T
       PRECONDITIONER FULL_ALL

examol/simulate/ase/utils.py

@@ -38,19 +38,8 @@ def make_ephemeral_calculator(calc: Calculator | dict) -> Iterator[Calculator]:
     name = calc['name'].lower()
     if name == 'cp2k':
         from ase.calculators.cp2k import CP2K
-        calc = CP2K(*args, **kwargs)
-        yield calc
-
-        # Kill the calculator by deleting the object to stop the underlying
-        #  shell and then set the `_shell` parameter of the object so that the
-        #  calculator object's destructor will skip the shell shutdown process
-        #  when the object is finally garbage collected
-        try:
-            calc._shell.__del__()
-        except AssertionError as e:  # pragma: no-coverage
-            logger.warning(f'CP2K was noisy on failure: {e}')
-            pass
-        calc._shell = None
+        with CP2K(*args, **kwargs) as calc:
+            yield calc
     elif name == 'gaussian':
         from ase.calculators.gaussian import Gaussian
         yield Gaussian(*args, **kwargs)