Merge pull request #330 from libAtoms/castep-ase323-update

Castep ase323 update

tests/calculators/test_castep.py

@@ -12,7 +12,6 @@
 
 pytestmark = pytest.mark.skipif("CASTEP_COMMAND" not in os.environ, reason="'CASTEP_COMMAND' not given.")
 
-
 def test_castep_calculation(tmp_path):
 
     atoms = bulk("Al", "bcc", a=4.05, cubic=True) 
@@ -30,9 +29,9 @@ def test_castep_calculation(tmp_path):
     )
 
     atoms.calc = calc
-    assert atoms.get_potential_energy() == approx(-217.2263559019)
-    assert atoms.get_forces() == approx(np.array([[-0., -0.,  0.], [ 0.,  0., -0.]]))
-    assert atoms.get_stress() ==  approx(np.array([ 0.06361731, 0.06361731, 0.06361731,-0., 0., 0.]))
+    assert atoms.get_potential_energy() == approx(-217.2263559019, 2e-3)
+    assert atoms.get_forces() == approx(np.array([[-0., -0.,  0.], [ 0.,  0., -0.]]), abs=1e-4)
+    assert atoms.get_stress() ==  approx(np.array([ 0.06361731, 0.06361731, 0.06361731,-0., 0., 0.]), abs=1e-5)
 
 
 def test_castep_calc_via_generic(tmp_path):

wfl/calculators/castep.py

@@ -41,15 +41,22 @@ class Castep(WFLFileIOCalculator, ASE_Castep):
 
     **kwargs: arguments for ase.calculators.Castep.Castep
     """
+
     implemented_properties = ["energy", "forces", "stress"]
 
     # new default value of num_inputs_per_python_subprocess for calculators.generic,
     # to override that function's built-in default of 10
     wfl_generic_default_autopara_info = {"num_inputs_per_python_subprocess": 1}
 
-    def __init__(self, keep_files="default", rundir_prefix="run_CASTEP_",
-                 workdir=None, scratchdir=None,
-                 calculator_exec=None, **kwargs):
+    def __init__(
+        self,
+        keep_files="default",
+        rundir_prefix="run_CASTEP_",
+        workdir=None,
+        scratchdir=None,
+        calculator_exec=None,
+        **kwargs,
+    ):
 
         kwargs = deepcopy(kwargs)
         if calculator_exec is not None:
@@ -62,11 +69,17 @@ def __init__(self, keep_files="default", rundir_prefix="run_CASTEP_",
             kwargs["find_pspots"] = True
 
         # WFLFileIOCalculator is a mixin, will call remaining superclass constructors for us
-        super().__init__(keep_files=keep_files, rundir_prefix=rundir_prefix,
-                         workdir=workdir, scratchdir=scratchdir, **kwargs)
-
-
-    def calculate(self, atoms=None, properties=_default_properties, system_changes=all_changes):
+        super().__init__(
+            keep_files=keep_files,
+            rundir_prefix=rundir_prefix,
+            workdir=workdir,
+            scratchdir=scratchdir,
+            **kwargs,
+        )
+
+    def calculate(
+        self, atoms=None, properties=_default_properties, system_changes=all_changes
+    ):
         """Do the calculation. Handles the working directories in addition to regular
         ASE calculation operations (writing input, executing, reading_results)
         Reimplements & extends GenericFileIOCalculator.calculate() for the development version of ASE
@@ -83,30 +96,32 @@ def calculate(self, atoms=None, properties=_default_properties, system_changes=a
 
         orig_pbc = self.atoms.pbc.copy()
         try:
-            super().calculate(atoms=atoms)
+            super().calculate(
+                atoms=atoms, properties=properties, system_changes=system_changes
+            )
             calculation_succeeded = True
-            if 'DFT_FAILED_CASTEP' in atoms.info:
-                del atoms.info['DFT_FAILED_CASTEP']
+            if "DFT_FAILED_CASTEP" in atoms.info:
+                del atoms.info["DFT_FAILED_CASTEP"]
         except Exception as exc:
-            atoms.info['DFT_FAILED_CASTEP'] = True
+            atoms.info["DFT_FAILED_CASTEP"] = True
             calculation_succeeded = False
             raise exc
         finally:
             # ASE castep calculator does not ever raise an exception when
             # it fails.  Instead, you get things like stress being None,
             # which lead to TypeError when save_calc_results calls get_stress().
-            for property in properties:
-                result = self.get_property(property)
+            for prop in properties:
+                result = self.get_property(prop, allow_calculation=False)
                 if result is None:
                     calculation_succeeded = False
                     atoms.info["DFT_FAILED_CASTEP"] = True
+                    break
 
             # from WFLFileIOCalculator
             self.clean_rundir(_default_keep_files, calculation_succeeded)
 
             # reset pbc because Castep overwrites it to True
-            self.atoms.pbc = orig_pbc(False)
-
+            self.atoms.pbc = orig_pbc
 
     def setup_calc_params(self, properties):
         # calculate stress if requested