Proper handling of atom_proj_dir

Author: elinscott

src/koopmans/calculators/_calculator.py

@@ -385,7 +385,7 @@ def fromfile(cls, filenames: Union[str, Path, List[str], List[Path]]):
         # Update calc.directory and calc.parameters.prefix
         assert hasattr(calc, 'parent_process')
         if calc.parent_process is None:
-            base_directory = sanitized_filenames[0].parents[1]
+            base_directory = sanitized_filenames[0].parents[-1]
         else:
             base_directory = calc.parent_process.base_directory
         calc.directory = Path(os.path.relpath(sanitized_filenames[0].parent, base_directory))

src/koopmans/engines/localhost.py

@@ -182,7 +182,10 @@ def install_pseudopotential(self, file: Path, library: str) -> None:
             with open(config_file, 'r') as f:
                 config = yaml.safe_load(f)
         except FileNotFoundError:
-            config = {'installed_pseudopotentials': {}}
+            config = {}
+
+        if 'installed_pseudopotentials' not in config:
+            config['installed_pseudopotentials'] = {}
 
         if library not in config['installed_pseudopotentials']:
             config['installed_pseudopotentials'][library] = set([str(file.resolve())])

src/koopmans/settings/_pw2wannier.py

@@ -10,7 +10,7 @@ def __init__(self, **kwargs) -> None:
                                 'write_unk', 'reduce_unk', 'wan_mode', 'spin_component',
                                 'atom_proj', 'atom_proj_ext', 'atom_proj_dir'],
                          defaults={'outdir': 'TMP', 'prefix': 'kc', 'seedname': 'wann',
-                                   'wan_mode': 'standalone'},
+                                   'wan_mode': 'standalone', 'write_mmn': True},
                          are_paths=['outdir', 'atom_proj_dir'],
                          **kwargs)
 

src/koopmans/settings/_utils.py

@@ -130,7 +130,7 @@ def __setitem__(self, key: str, value: Any):
                 value = Path(value)
             elif not isinstance(value, Path):
                 raise ValueError(f'`{key}` must be either a string or a Path')
-            if value.is_absolute() and key not in ['pseudo_dir', 'pseudo_directory']:
+            if value.is_absolute() and key not in ['pseudo_dir', 'pseudo_directory', 'atom_proj_dir']:
                 raise ValueError(f'`{key}` must be a relative path')
 
         # Parse any units provided

src/koopmans/settings/_wannier90.py

@@ -23,7 +23,7 @@ def __init__(self, **kwargs) -> None:
                                 'write_u_matrices', 'write_xyz', 'wannier_plot', 'wannier_plot_list',
                                 'gamma_only', 'spin', 'use_ws_distance', 'translate_home_cell',
                                 'translation_centre_frac', 'write_tb', 'auto_projections', 'dis_proj_max',
-                                'dis_froz_proj', "dis_num_iter"],
+                                'dis_froz_proj', "dis_num_iter", "dis_proj_min"],
                          defaults={'num_iter': 10000, 'conv_tol': 1.e-10, 'conv_window': 5,
                                    'write_hr': True, 'guiding_centres': True, 'gamma_only': False,
                                    'auto_projections': False},

src/koopmans/workflows/__init__.py

@@ -13,5 +13,6 @@
 from ._singlepoint import SinglepointWorkflow
 from ._trajectory import TrajectoryWorkflow
 from ._unfold_and_interp import UnfoldAndInterpolateWorkflow
-from ._wannierize import WannierizeBlockWorkflow, WannierizeWorkflow
+from ._wannierize import (WannierizeAndSplitBlockWorkflow,
+                          WannierizeBlockWorkflow, WannierizeWorkflow)
 from ._workflow import Workflow

src/koopmans/workflows/_wannierize.py

@@ -611,7 +611,8 @@ def _run(self) -> None:
 
             self.amn_file = File(calc_p2w, calc_p2w.parameters.seedname + '.amn')
             self.eig_file = File(calc_p2w, calc_p2w.parameters.seedname + '.eig')
-            self.mmn_file = File(calc_p2w, calc_p2w.parameters.seedname + '.mmn')
+            if calc_p2w.parameters.write_mmn:
+                self.mmn_file = File(calc_p2w, calc_p2w.parameters.seedname + '.mmn')
             self.nnkp_file = File(calc_p2w, calc_p2w.parameters.seedname + '.nnkp')
 
         # Wannier90 calculation

src/koopmans/workflows/_workflow.py

@@ -359,9 +359,10 @@ def __init__(self,
             else:
                 spins = [Spin.NONE]
             if self.calculator_parameters['pw2wannier'].atom_proj_ext:
-                if self.calculator_parameters['pw2wannier'].atom_proj_dir is None:
+                proj_dir = self.calculator_parameters['pw2wannier'].atom_proj_dir
+                if proj_dir is None:
                     raise ValueError('`atom_proj_dir` must be specified when using `atom_proj_ext = True`')
-                projectors = OrderedDict([(k, Path(p.filename.with_suffix('.dat').name))
+                projectors = OrderedDict([(k, proj_dir / p.filename.with_suffix('.dat').name)
                                          for k, p in self.pseudopotentials.items()])
                 num_wann = [nwfcs_from_projectors(self.atoms, projectors) for _ in spins]
             else: