Ignore conv. failure for CP2K during optimization

mofa/simulation/cp2k.py

@@ -139,9 +139,10 @@ def run_optimization(self, mof: MOFRecord,
         """
 
         atoms = _load_structure(mof, structure_source)
-        return self._run_cp2k(mof.name, atoms, 'optimize', level, steps, fmax)
+        return self._run_cp2k(mof.name, atoms, 'optimize', level, steps, fmax, ignore_failure=True)
 
-    def _run_cp2k(self, name: str, atoms: ase.Atoms, action: str, level: str, steps: int = 8, fmax: float = 1e-2) -> tuple[ase.Atoms, Path]:
+    def _run_cp2k(self, name: str, atoms: ase.Atoms, action: str, level: str,
+                  steps: int = 8, fmax: float = 1e-2, ignore_failure: bool = False) -> tuple[ase.Atoms, Path]:
         """Run CP2K in a special directory
 
         Args:
@@ -151,6 +152,7 @@ def _run_cp2k(self, name: str, atoms: ase.Atoms, action: str, level: str, steps:
             level: Level of accuracy to use
             steps: Number of steps to run
             fmax: Convergence threshold for optimization
+            ignore_failure: Whether to ignore failures
         Returns:
             - Relaxed structure
             - Absolute path to the run directory
@@ -159,6 +161,10 @@ def _run_cp2k(self, name: str, atoms: ase.Atoms, action: str, level: str, steps:
         template_file = _file_dir / f'cp2k-{level}-template.inp'
         if not template_file.is_file():
             raise ValueError(f'Template not found for {level}')
+        inp = template_file.read_text()
+        if ignore_failure:
+            # Does not work with CP2K<2024.1, which is what we're running on Polaris but not what comes with Ubuntu
+            inp = inp.replace("&SCF\n", "&SCF\n         IGNORE_CONVERGENCE_FAILURE\n")
 
         # Get the other settings
         if level not in _cp2k_options:
@@ -177,7 +183,7 @@ def _run_cp2k(self, name: str, atoms: ase.Atoms, action: str, level: str, steps:
                 with CP2K(
                         command=self.cp2k_invocation,
                         directory=".",
-                        inp=template_file.read_text(),
+                        inp=inp,
                         max_scf=128,
                         **options,
                 ) as calc:

tests/simulation/test_cp2k.py

@@ -33,7 +33,7 @@ def test_cp2k_optimize(cif_name, cif_dir, tmpdir):
 
     # Make a CP2k simulator that reads and writes to a temporary directory
     runner = CP2KRunner(
-        cp2k_invocation="cp2k_shell.psmp",
+        cp2k_invocation="cp2k_shell",  # Maps to the 2024.1 CP2K on wardlt's machine (another reason I skip it on CI)
     )
 
     test_file = cif_dir / f'{cif_name}.cif'
@@ -45,5 +45,8 @@ def test_cp2k_optimize(cif_name, cif_dir, tmpdir):
     assert cp2k_path.is_absolute()
     assert 'opt' in cp2k_path.name
 
+    # Make sure IGNORE_CONVERGENCE was turned on
+    assert 'IGNORE_CONVER' in (cp2k_path / 'cp2k.inp').read_text()
+
     charged_mof = compute_partial_charges(cp2k_path, threads=2)
     assert charged_mof.arrays["q"].shape[0] == charged_mof.arrays["positions"].shape[0]