Switch all tests to ase LangevinBOAB, and fix missing gpu_id_queue when not running in pool. Also, workaround opt.converged ASE issue 1744

Author: bernstei

tests/test_md.py

@@ -20,9 +20,9 @@
 from wfl.generate.md.abort import AbortOnCollision, AbortOnLowEnergy
 
 try:
-    from wif.Langevin_BAOAB import Langevin_BAOAB
+    from ase.md.LangevinBAOAB import LangevinBAOAB
 except ImportError:
-    Langevin_BAOAB = None
+    LangevinBAOAB = None
 
 def select_every_10_steps_for_tests_during(at):
     return at.info.get("MD_step", 1) % 10 == 0
@@ -153,14 +153,14 @@ def test_NPT_Berendsen(cu_slab):
     assert np.allclose(atoms_traj[0].cell, atoms_traj[-1].cell * cell_f)
 
 
-@pytest.mark.skipif(Langevin_BAOAB is None, reason="No Langevin_BAOAB available")
-def test_NPT_Langevin_BAOAB(cu_slab):
+@pytest.mark.skipif(LangevinBAOAB is None, reason="No LangevinBAOAB available")
+def test_NPT_LangevinBAOAB(cu_slab):
     calc = EMT()
 
     inputs = ConfigSet(cu_slab)
     outputs = OutputSpec()
 
-    atoms_traj = md.md(inputs, outputs, calculator=calc, integrator="Langevin_BAOAB", steps=300, dt=1.0,
+    atoms_traj = md.md(inputs, outputs, calculator=calc, integrator="LangevinBAOAB", steps=300, dt=1.0,
                        temperature=500.0, temperature_tau=100/fs, pressure=0.0,
                        rng=np.random.default_rng(1))
 
@@ -176,14 +176,14 @@ def test_NPT_Langevin_BAOAB(cu_slab):
     assert np.allclose(atoms_traj[0].cell, atoms_traj[-1].cell * cell_f)
 
 
-@pytest.mark.skipif(Langevin_BAOAB is None, reason="No Langevin_BAOAB available")
-def test_NPT_Langevin_BAOAB_hydro_F(cu_slab):
+@pytest.mark.skipif(LangevinBAOAB is None, reason="No LangevinBAOAB available")
+def test_NPT_LangevinBAOAB_hydro_F(cu_slab):
     calc = EMT()
 
     inputs = ConfigSet(cu_slab)
     outputs = OutputSpec()
 
-    atoms_traj = md.md(inputs, outputs, calculator=calc, integrator="Langevin_BAOAB", steps=300, dt=1.0,
+    atoms_traj = md.md(inputs, outputs, calculator=calc, integrator="LangevinBAOAB", steps=300, dt=1.0,
                        temperature=500.0, temperature_tau=100/fs, pressure=0.0, hydrostatic=False,
                        rng=np.random.default_rng(1))
 

wfl/autoparallelize/pool.py

@@ -205,7 +205,7 @@ def do_in_pool(num_python_subprocesses=None, num_inputs_per_python_subprocess=1,
         # unpickle to better reproduce the behavior of Pool.map() ?
         for items_inputs_group in items_inputs:
             result_group = _wrapped_autopara_wrappable(op, iterable_arg, inherited_per_item_info, args,
-                                                       kwargs, items_inputs_group)
+                                                       kwargs, None, items_inputs_group)
 
             if outputspec is not None:
                 for at, from_input_loc in result_group:

wfl/generate/optimize.py

@@ -182,7 +182,9 @@ def process_step():
         # set for first config, to be overwritten if it's also last config
         traj[0].info['optimize_config_type'] = 'optimize_initial'
 
-        if opt.converged():
+        # as of 3.26 converged() requires a gradient, but for PreconLBFGS it's not used
+        # See https://gitlab.com/ase/ase/-/issues/1744
+        if opt.converged(None):
             final_status = 'converged'
 
         traj[-1].info['optimize_config_type'] = f'optimize_last_{final_status}'