Replace tests that use generic calculator with EMT() objects with

passing a 3-tuple, since newest ASE EMT objects can't be pickled.

Fixed generic calculator auto-property-prefix guessing to work better
with tuples

tests/test_optimize.py

@@ -181,7 +181,7 @@ def test_relax_fixed_vol(cu_slab):
 
 def test_subselect_from_traj(cu_slab):
 
-    calc = EMT()
+    calc = (EMT, [], {})
 
     cu_slab_optimised = cu_slab.copy()
     cu_slab_optimised.set_positions(expected_relaxed_positions_constant_pressure)

tests/test_remote_run.py

@@ -144,7 +144,7 @@ def do_generic_calc(tmp_path, sys_name, monkeypatch, remoteinfo_env):
     monkeypatch.setenv('WFL_EXPYRE_NO_MARK_PROCESSED', '1')
 
     t0 = time.time()
-    results = generic.calculate(inputs=ci, outputs=co, calculator=calc, properties=["energy", "forces"],
+    results = generic.calculate(inputs=ci, outputs=co, calculator=(EMT, [], {}), properties=["energy", "forces"],
                           autopara_info={"remote_info": ri})
     dt = time.time() - t0
     print('remote parallel calc_time', dt)
@@ -161,7 +161,7 @@ def do_generic_calc(tmp_path, sys_name, monkeypatch, remoteinfo_env):
     co = OutputSpec(tmp_path / f'ats_o_{sys_name}.xyz')
 
     t0 = time.time()
-    results = generic.calculate(inputs=ci, outputs=co, calculator=calc, properties=["energy", "forces"],
+    results = generic.calculate(inputs=ci, outputs=co, calculator=(EMT, [], {}), properties=["energy", "forces"],
                           autopara_info={"remote_info": ri})
     dt_rerun = time.time() - t0
     print('remote parallel calc_time', dt_rerun)
@@ -304,7 +304,7 @@ def do_resubmit_killed_jobs(tmp_path, sys_name, monkeypatch, remoteinfo_env):
     ats[1] = Atoms(f'C{n**3}', positions=np.asarray(np.meshgrid(range(n), range(n), range(n))).reshape((3, -1)).T,
                    cell=[n]*3, pbc=[True]*3)
 
-    calc = EMT()
+    calc = (EMT, [], {})
 
     # first just ignore failures
     ri['ignore_failed_jobs'] = True

wfl/calculators/generic.py

@@ -55,7 +55,13 @@ def _run_autopara_wrappable(atoms, calculator, properties=None, output_prefix='_
         calculator_default = None
 
     if output_prefix == '_auto_':
-        output_prefix = calculator.__class__.__name__ + '_'
+        if isinstance(calculator, tuple):
+            # constructor, get name directly
+            calc_class = calculator[0].__name__
+        else:
+            # calculator object, get name from class
+            calc_class = calculator.__class__.__name__
+        output_prefix = calc_class + '_'
 
     at_out = []
     for at in atoms_to_list(atoms):