Beginning to tweak tests to work with new changes

src/koopmans/calculators/_calculator.py

@@ -124,7 +124,7 @@ def directory(self) -> Path:
 
     @directory.setter
     def directory(self, value: Path | str | None):
-        if value is None or value in ['', '.', 'None']:
+        if value is None or value == 'None':
             return
         if not isinstance(value, Path):
             value = Path(value)

src/koopmans/calculators/_koopmans_cp.py

@@ -647,11 +647,17 @@ def convert_wavefunction_1to2(self):
     @property
     def read_directory(self) -> Path:
         assert isinstance(self.parameters.outdir, Path)
+        assert self.parameters.ndr is not None
+        assert self.parameters.prefix is not None
+        assert self.parameters.outdir is not None
         return self.parameters.outdir / f'{self.parameters.prefix}_{self.parameters.ndr}.save'
 
     @property
     def write_directory(self):
         assert isinstance(self.parameters.outdir, Path)
+        assert self.parameters.ndw is not None
+        assert self.parameters.prefix is not None
+        assert self.parameters.outdir is not None
         return self.parameters.outdir / f'{self.parameters.prefix}_{self.parameters.ndw}.save'
 
 

tests/calculators/test_koopmans_cp.py

@@ -5,8 +5,8 @@
 from hypothesis import given
 from hypothesis import strategies as st
 
-from koopmans import settings, utils, workflows
-from koopmans.calculators._koopmans_cp import (allowed,
+from koopmans import settings, utils
+from koopmans.calculators._koopmans_cp import (KoopmansCPCalculator, allowed,
                                                convert_flat_alphas_for_kcp,
                                                good_fft)
 
@@ -32,9 +32,9 @@ def test_convert_flat_alphas_for_kcp():
 
 def test_read_write_ham_pkl(water, tmp_path):
     with utils.chdir(tmp_path):
-        # Create a kcp calculator to match the one that was used to generate the pdos files
-        wf = workflows.KoopmansDSCFWorkflow(**water)
-        calc = wf.new_kcp_calculator('ki_final')
+        # Create a kcp calculator
+        calc = KoopmansCPCalculator(outdir='tmp', nspin=2, **water)
+        calc.directory = '.'
 
         # generate a random array for our "Hamiltonian", making sure to set the random seed in order to always
         # generate the same random array
@@ -52,12 +52,12 @@ def test_read_write_ham_pkl(water, tmp_path):
 
 def test_read_ham(water, datadir, tmp_path):
     with utils.chdir(tmp_path):
-        # Create a kcp calculator to match the one that was used to generate the pdos files
-        wf = workflows.KoopmansDSCFWorkflow(**water)
-        calc = wf.new_kcp_calculator('ki_final')
+        # Create a kcp calculator
+        calc = KoopmansCPCalculator(outdir='tmp', nspin=2, nelec=8, ndw=50, prefix='test_read_ham', **water)
+        calc.directory = '.'
 
         # Copy over the XML Hamiltonian files
-        destdir = calc.parameters.outdir / f'{calc.parameters.prefix}_{calc.parameters.ndw}.save' / 'K00001'
+        destdir = calc.write_directory / 'K00001'
         destdir.mkdir(parents=True)
         for f in (datadir / 'kcp').glob('ham*'):
             shutil.copy(f, destdir)

tests/calculators/test_projwfc.py

@@ -16,13 +16,18 @@ def test_generate_dos(silicon, tmp_path, datadir, pytestconfig):
         wf = workflows.DFTBandsWorkflow(
             parameters={'pseudo_library': 'pseudo_dojo_standard', 'base_functional': 'pbesol', 'from_scratch': True},
             name='si', **silicon)
-
         calc = wf.new_calculator('projwfc')
-        calc.pseudo_dir = Path(koopmans_src[0]) / 'pseudopotentials/pseudo_dojo_standard_v0.4.1/pbesol'
+
+        # Make sure the pseudopotential files exist where the calculator will expect them to be
+        pseudo_dir = calc.directory / calc.parameters.outdir / (calc.parameters.prefix + '.save')
+        pseudo_dir.mkdir(parents=True)
+        assert wf.parameters.pseudo_directory is not None
+        for psp in wf.pseudopotentials.values():
+            utils.copy(wf.parameters.pseudo_directory / psp, pseudo_dir)
 
         # Copy over pdos files
         for f in (datadir / 'projwfc').glob('*.pdos*'):
-            shutil.copy(f, f.name)
+            utils.copy(f, f.name)
 
         # Attempt to read pdos files
         calc.generate_dos()

tests/data/kcp/ki_final.cpi

@@ -3,7 +3,7 @@
    verbosity        = 'low'
    restart_mode     = 'restart'
    iprint           = 1
-   outdir           = '/home/elinscott/code/koopmans/tests/tmp/test_singlepoint_h2o_ki_dscf_e0/TMP-CP/'
+   outdir           = 'TMP-CP/'
    prefix           = 'kc'
    disk_io          = 'high'
    pseudo_dir       = '/home/elinscott/code/koopmans/src/koopmans/pseudopotentials/sg15_v1.2/pbe/'

tests/data/kcw/kc.khi

@@ -1,6 +1,6 @@
 &CONTROL
    prefix           = 'kc'
-   outdir           = '/home/elinscott/code/koopmans/tests/tmp/test_singlepoint_si_ki_dfpt_ex0/TMP/'
+   outdir           = 'TMP/'
    kcw_iverbosity   = 1
    kcw_at_ks        = .false.
    calculation      = 'ham'

tests/data/kcw/kc.ksi

@@ -1,6 +1,6 @@
 &CONTROL
    prefix           = 'kc'
-   outdir           = '/home/elinscott/code/koopmans/tests/tmp/test_singlepoint_si_ki_dfpt_ex0/TMP/'
+   outdir           = 'TMP/'
    kcw_iverbosity   = 1
    kcw_at_ks        = .false.
    calculation      = 'screen'

tests/data/kcw/kc.w2ki

@@ -1,6 +1,6 @@
 &CONTROL
    prefix           = 'kc'
-   outdir           = '/home/elinscott/code/koopmans/tests/tmp/test_singlepoint_si_ki_dfpt_ex0/TMP/'
+   outdir           = 'TMP/'
    kcw_iverbosity   = 1
    kcw_at_ks        = .false.
    calculation      = 'wann2kcw'

tests/data/ph/eps.phi

@@ -1,10 +1,10 @@
 &inputph
-   outdir           = '/home/elinscott/code/koopmans/tests/tmp/test_dftph_tio20/TMP'
+   outdir           = 'TMP'
    prefix           = 'kc'
    epsil            = .true.
    tr2_ph           = 1e-14
    fildyn           = 'tio2.dynG'
    amass(1)         = 15.999
    amass(2)         = 47.867
 /
-0.0 0.0 0.0
+0.0 0.0 0.0

tests/data/pw/scf.pwi

@@ -1,7 +1,7 @@
 &CONTROL
    calculation      = 'scf'
    verbosity        = 'high'
-   outdir           = '/home/elinscott/code/koopmans/tests/tmp/test_singlepoint_si_ki_dfpt_ex0/wannier/TMP/'
+   outdir           = 'wannier/TMP/'
    prefix           = 'kc'
    pseudo_dir       = '/home/elinscott/code/koopmans/src/koopmans/pseudopotentials/sg15_v1.2/pbe/'
 /

tests/data/pw2wannier/pw2wan.p2wi

@@ -1,5 +1,5 @@
 &inputpp
-   outdir           = '/home/elinscott/code/koopmans/tests/tmp/test_singlepoint_si_ki_dfpt_ex0/wannier/TMP'
+   outdir           = 'wannier/TMP'
    prefix           = 'kc'
    seedname         = 'wann'
    wan_mode         = 'standalone'

tests/data/ui/ki.uii

@@ -12,10 +12,10 @@
       2
     ],
     "do_dos": true,
-    "kc_ham_file": "/home/elinscott/code/koopmans/tests/tmp/test_singlepoint_si_ki_dfpt_ex0/hamiltonian/kc.kcw_hr_occ.dat",
-    "w90_seedname": "/home/elinscott/code/koopmans/tests/tmp/test_singlepoint_si_ki_dfpt_ex0/wannier/occ/wann",
-    "dft_smooth_ham_file": "/home/elinscott/code/koopmans/tests/tmp/test_singlepoint_si_ki_dfpt_ex0/postproc/wannier/occ/wann_hr.dat",
-    "dft_ham_file": "/home/elinscott/code/koopmans/tests/tmp/test_singlepoint_si_ki_dfpt_ex0/wannier/occ/wann_hr.dat"
+    "kc_ham_file": "hamiltonian/kc.kcw_hr_occ.dat",
+    "w90_seedname": "wannier/occ/wann",
+    "dft_smooth_ham_file": "postproc/wannier/occ/wann_hr.dat",
+    "dft_ham_file": "wannier/occ/wann_hr.dat"
   },
   "kpoints": {
     "grid": [

tests/data/wann2kcp/w2kcp.wki

@@ -1,5 +1,5 @@
 &inputpp
-   outdir           = '/home/elinscott/code/koopmans/tests/tmp/test_singlepoint_gaas_wan2odd0/init/wannier/TMP'
+   outdir           = 'init/wannier/TMP'
    prefix           = 'kc'
    seedname         = 'wann'
    wan_mode         = 'wannier2kcp'

tests/helpers/patches/__init__.py

@@ -7,24 +7,21 @@
                          BenchGenMLFittingWorkflow, BenchGenPhCalculator,
                          BenchGenProjwfcCalculator,
                          BenchGenPW2WannierCalculator, BenchGenPWCalculator,
-                         BenchGenUnfoldAndInterpolateCalculator,
                          BenchGenWann2KCCalculator, BenchGenWann2KCPCalculator,
                          BenchGenWannier90Calculator)
 from ._check import (CheckEnvironCalculator, CheckKoopmansCPCalculator,
                      CheckKoopmansHamCalculator, CheckKoopmansScreenCalculator,
                      CheckMLFittingWorkflow, CheckPhCalculator,
                      CheckProjwfcCalculator, CheckPW2WannierCalculator,
-                     CheckPWCalculator, CheckUnfoldAndInterpolateCalculator,
-                     CheckWann2KCCalculator, CheckWann2KCPCalculator,
-                     CheckWannier90Calculator)
+                     CheckPWCalculator, CheckWann2KCCalculator,
+                     CheckWann2KCPCalculator, CheckWannier90Calculator)
 from ._mock import (MockEnvironCalculator, MockKoopmansCPCalculator,
                     MockKoopmansDSCFWorkflow, MockKoopmansHamCalculator,
                     MockKoopmansScreenCalculator, MockMLFittingWorkflow,
                     MockPhCalculator, MockProjwfcCalculator,
                     MockPW2WannierCalculator, MockPWCalculator,
-                    MockUnfoldAndInterpolateCalculator, MockWann2KCCalculator,
-                    MockWann2KCPCalculator, MockWannier90Calculator,
-                    MockWannierizeWorkflow)
+                    MockWann2KCCalculator, MockWann2KCPCalculator,
+                    MockWannier90Calculator, MockWannierizeWorkflow)
 from ._stumble import (StumblingConvergenceMLWorkflow,
                        StumblingConvergenceWorkflow, StumblingDeltaSCFWorkflow,
                        StumblingDFTCPWorkflow, StumblingDFTPhWorkflow,

tests/helpers/patches/_benchmark.py

@@ -8,9 +8,8 @@
                                   KoopmansHamCalculator,
                                   KoopmansScreenCalculator, PhCalculator,
                                   ProjwfcCalculator, PW2WannierCalculator,
-                                  PWCalculator, UnfoldAndInterpolateCalculator,
-                                  Wann2KCCalculator, Wann2KCPCalculator,
-                                  Wannier90Calculator)
+                                  PWCalculator, Wann2KCCalculator,
+                                  Wann2KCPCalculator, Wannier90Calculator)
 from koopmans.io import write_kwf as write_encoded_json
 from koopmans.workflows import MLFittingWorkflow
 
@@ -102,10 +101,6 @@ class BenchGenEnvironCalculator(BenchmarkGenCalc, EnvironCalculator):
     pass
 
 
-class BenchGenUnfoldAndInterpolateCalculator(BenchmarkGenCalc, UnfoldAndInterpolateCalculator):
-    pass
-
-
 class BenchGenWann2KCCalculator(BenchmarkGenCalc, Wann2KCCalculator):
     pass
 

tests/helpers/patches/_check.py

@@ -15,9 +15,8 @@
                                   KoopmansCPCalculator, KoopmansHamCalculator,
                                   KoopmansScreenCalculator, PhCalculator,
                                   ProjwfcCalculator, PW2WannierCalculator,
-                                  PWCalculator, UnfoldAndInterpolateCalculator,
-                                  Wann2KCCalculator, Wann2KCPCalculator,
-                                  Wannier90Calculator)
+                                  PWCalculator, Wann2KCCalculator,
+                                  Wann2KCPCalculator, Wannier90Calculator)
 from koopmans.io import read_kwf as read_encoded_json
 from koopmans.workflows import MLFittingWorkflow
 
@@ -331,11 +330,6 @@ class CheckWann2KCPCalculator(CheckCalc, Wann2KCPCalculator):
     pass
 
 
-class CheckUnfoldAndInterpolateCalculator(CheckCalc, UnfoldAndInterpolateCalculator):
-    results_for_qc = ['band structure', 'dos']
-    pass
-
-
 class CheckWann2KCCalculator(CheckCalc, Wann2KCCalculator):
     results_for_qc: List[str] = []
     pass

tests/helpers/patches/_mock.py

@@ -12,9 +12,8 @@
                                   KoopmansCPCalculator, KoopmansHamCalculator,
                                   KoopmansScreenCalculator, PhCalculator,
                                   ProjwfcCalculator, PW2WannierCalculator,
-                                  PWCalculator, UnfoldAndInterpolateCalculator,
-                                  Wann2KCCalculator, Wann2KCPCalculator,
-                                  Wannier90Calculator)
+                                  PWCalculator, Wann2KCCalculator,
+                                  Wann2KCPCalculator, Wannier90Calculator)
 from koopmans.io import read_kwf as read_encoded_json
 from koopmans.workflows import (ConvergenceMLWorkflow, KoopmansDSCFWorkflow,
                                 MLFittingWorkflow, WannierizeWorkflow)
@@ -150,12 +149,6 @@ class MockWann2KCPCalculator(MockCalc, Wann2KCPCalculator):
     pass
 
 
-class MockUnfoldAndInterpolateCalculator(MockCalc, UnfoldAndInterpolateCalculator):
-    def write_results(self, *args, **kwargs):
-        # Do nothing when it goes to write out the results (because this relies on self.bg, among others)
-        return
-
-
 class MockWann2KCCalculator(MockCalc, Wann2KCCalculator):
     pass
 

tests/helpers/patches/_utils.py

@@ -8,11 +8,12 @@
 def benchmark_filename(calc: calculators.CalculatorExt) -> Path:
     base_directory = Path(__file__).parents[3]
     benchmark_dir = base_directory / 'tests' / 'benchmarks'
-    if base_directory / 'tests' / 'tmp' in calc.directory.parents:
+    abs_calc_directory = calc.directory.resolve()
+    if base_directory / 'tests' / 'tmp' in abs_calc_directory.parents:
         parent = base_directory / 'tests' / 'tmp'
     else:
         parent = base_directory
-    benchmark_name = calc.directory.relative_to(parent) / calc.prefix
+    benchmark_name = abs_calc_directory.relative_to(parent) / calc.prefix
     return benchmark_dir / (str(benchmark_name).replace(os.path.sep, '-') + '.json')
 
 

tests/io/test_io_calculators.py

@@ -10,7 +10,6 @@
                                   KoopmansHamCalculator,
                                   KoopmansScreenCalculator, PhCalculator,
                                   PW2WannierCalculator, PWCalculator,
-                                  UnfoldAndInterpolateCalculator,
                                   Wann2KCCalculator, Wann2KCPCalculator,
                                   Wannier90Calculator)
 from koopmans.io._calculators import read_calculator
@@ -21,7 +20,6 @@
                  PW2WannierCalculator: 'pw2wannier/pw2wan',
                  PhCalculator: 'ph/eps',
                  PWCalculator: 'pw/scf',
-                 UnfoldAndInterpolateCalculator: 'ui/ki',
                  Wann2KCCalculator: ['kcw/kc.w2ki', 'kcw/kc.w2ko'],
                  Wann2KCPCalculator: 'wann2kcp/w2kcp',
                  Wannier90Calculator: 'w90/wann'}

tests/workflows/test_merge_wannier.py → tests/processes/test_wannier.py

@@ -3,9 +3,9 @@
 import numpy as np
 import pytest
 
+from koopmans.processes.wannier import merge_wannier_hr_file_contents
 from koopmans.utils import (chdir, parse_wannier_hr_file_contents,
                             read_wannier_hr_file)
-from koopmans.workflows._merge_wannier import merge_wannier_hr_file_contents
 
 
 def test_wannierize_merge_hr_file_contents(tmp_path, datadir):