Bugfixes to get CrI3 example working

epfl-theos · Oct 8, 2024 · 7891797 · 7891797
1 parent dbc4fb8
commit 7891797
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Showing 90 changed files with 26 additions and 14 deletions.
diff --git a/src/koopmans/calculators/_calculator.py b/src/koopmans/calculators/_calculator.py
@@ -356,6 +356,7 @@ def fromfile(cls, filenames: Union[str, Path, List[str], List[Path]]):
 
         # Read qe output file
         for filename in [f for f in sanitized_filenames if f.suffix == cls.ext_out]:
+            calc.directory = filename.parent
             calc.prefix = filename.stem
             try:
                 calc.read_results()

diff --git a/src/koopmans/processes/ui/_process.py b/src/koopmans/processes/ui/_process.py
@@ -491,17 +491,30 @@ def correct_phase(self) -> NDArray[np.complex128]:
         return phase
 
 
-def generate_dos(band_structure: BandStructure, plotting_parameters: PlotSettingsDict) -> DOS:
+def generate_dos(band_structure: BandStructure, plotting_parameters: PlotSettingsDict, spin_polarized=False) -> DOS:
     """
     Generate the density of states using the DOS function from ASE
     """
 
+    if spin_polarized:
+        nspins = 2
+        if band_structure.energies.shape[0] != 2:
+            raise ValueError(
+                'Requested to generate a spin-polarized DOS but the provided band structure only has 1 spin channel')
+        e_skn = band_structure.energies.copy()
+    else:
+        nspins = 1
+        if band_structure.energies.shape[0] == 1:
+            e_skn = band_structure.energies.copy()
+        else:
+            e_skn = np.array([band_structure.energies[0, :]])
+
     dos = DOS(None,
               width=plotting_parameters.degauss,
               window=(plotting_parameters.Emin, plotting_parameters.Emax),
               npts=plotting_parameters.nstep + 1,
               w_k=np.ones(len(band_structure.path.kpts)),
-              nspins=1,
-              e_skn=np.array([band_structure.energies[0, :]]))
+              nspins=nspins,
+              e_skn=e_skn)
 
     return dos
diff --git a/src/koopmans/workflows/_folding.py b/src/koopmans/workflows/_folding.py
@@ -55,8 +55,6 @@ def _run(self):
                 # Create the calculator
                 calc_w2k = self.new_calculator('wann2kcp', spin_component=block.spin, wan_mode='wannier2kcp')
                 calc_w2k.prefix = f'convert_{block.name}_to_supercell'
-                if block.spin:
-                    calc_w2k.prefix += f'_spin{block.spin}'
 
                 # Checking that gamma_trick is consistent with gamma_only
                 if calc_w2k.parameters.gamma_trick and not self.kpoints.gamma_only:
@@ -114,7 +112,7 @@ def _run(self):
                         merge_proc.name = 'merging_wavefunctions_for_' + tidy_label
                         self.run_process(merge_proc)
 
-                        dest_file = _construct_dest_filename(evc_fname, subset, label)
+                        dest_file = _construct_dest_filename(evc_fname, subset[0], label)
                         merged_files[dest_file] = merge_proc.outputs.merged_file
 
         else:

diff --git a/src/koopmans/workflows/_unfold_and_interp.py b/src/koopmans/workflows/_unfold_and_interp.py
@@ -115,7 +115,8 @@ def _run(self) -> None:
                     dft_smooth_ham_file = None
 
                 process = self.new_ui_process(presets, centers=centers[mask], spreads=spreads[mask].tolist(),
-                                              dft_smooth_ham_file=dft_smooth_ham_file)
+                                              dft_smooth_ham_file=dft_smooth_ham_file,
+                                              dft_ham_file=self._dft_ham_files[(filling, spin)])
 
                 # Run the process
                 self.run_process(process)
@@ -124,16 +125,16 @@ def _run(self) -> None:
         if self.parameters.spin_polarized:
             energies = [[p.outputs.band_structure.energies for p in subset]
                         for subset in [self.processes[-4:-2], self.processes[-2:]]]
-            reference = np.max([e[0] for e in energies])
             energies_np = np.concatenate([np.concatenate(e, axis=2) for e in energies], axis=0)
+            reference = np.max([np.max(e[0]) for e in energies])
         else:
             energies = [p.outputs.band_structure.energies for p in self.processes[-2:]]
             reference = np.max(energies[0])
             energies_np = np.concatenate(energies, axis=2)
         merged_bs = BandStructure(self.kpoints.path, energies_np, reference=reference)
 
         if process.inputs.parameters.do_dos:
-            merged_dos = generate_dos(merged_bs, self.plotting)
+            merged_dos = generate_dos(merged_bs, self.plotting, self.parameters.spin_polarized)
 
         # Plot the band structure and DOS
         if process.inputs.parameters.do_dos:

diff --git a/...inglepoint_si_ki_dscf_Fa0/01-koopmans-dscf/01-initialization/01-wannierize/01-scf/scf.pkl b/...inglepoint_si_ki_dscf_Fa0/01-koopmans-dscf/01-initialization/01-wannierize/01-scf/scf.pkl
diff --git a/...glepoint_si_ki_dscf_Fa0/01-koopmans-dscf/01-initialization/01-wannierize/02-nscf/nscf.pkl b/...glepoint_si_ki_dscf_Fa0/01-koopmans-dscf/01-initialization/01-wannierize/02-nscf/nscf.pkl
diff --git a/...ialization/01-wannierize/03-wannierize-block-1/01-wannier90_preproc/wannier90_preproc.pkl b/...ialization/01-wannierize/03-wannierize-block-1/01-wannier90_preproc/wannier90_preproc.pkl
diff --git a/...cf/01-initialization/01-wannierize/03-wannierize-block-1/02-pw2wannier90/pw2wannier90.pkl b/...cf/01-initialization/01-wannierize/03-wannierize-block-1/02-pw2wannier90/pw2wannier90.pkl
diff --git a/...ans-dscf/01-initialization/01-wannierize/03-wannierize-block-1/03-wannier90/wannier90.pkl b/...ans-dscf/01-initialization/01-wannierize/03-wannierize-block-1/03-wannier90/wannier90.pkl
diff --git a/...ialization/01-wannierize/04-wannierize-block-2/01-wannier90_preproc/wannier90_preproc.pkl b/...ialization/01-wannierize/04-wannierize-block-2/01-wannier90_preproc/wannier90_preproc.pkl
diff --git a/...cf/01-initialization/01-wannierize/04-wannierize-block-2/02-pw2wannier90/pw2wannier90.pkl b/...cf/01-initialization/01-wannierize/04-wannierize-block-2/02-pw2wannier90/pw2wannier90.pkl
diff --git a/...ans-dscf/01-initialization/01-wannierize/04-wannierize-block-2/03-wannier90/wannier90.pkl b/...ans-dscf/01-initialization/01-wannierize/04-wannierize-block-2/03-wannier90/wannier90.pkl
diff --git a/...ion/02-fold-to-supercell/01-convert_block_1_to_supercell/convert_block_1_to_supercell.pkl b/...ion/02-fold-to-supercell/01-convert_block_1_to_supercell/convert_block_1_to_supercell.pkl
diff --git a/...ion/02-fold-to-supercell/02-convert_block_2_to_supercell/convert_block_2_to_supercell.pkl b/...ion/02-fold-to-supercell/02-convert_block_2_to_supercell/convert_block_2_to_supercell.pkl
diff --git a/..._singlepoint_si_ki_dscf_Fa0/01-koopmans-dscf/01-initialization/03-dft_dummy/dft_dummy.pkl b/..._singlepoint_si_ki_dscf_Fa0/01-koopmans-dscf/01-initialization/03-dft_dummy/dft_dummy.pkl
diff --git a/...st_singlepoint_si_ki_dscf_Fa0/01-koopmans-dscf/01-initialization/04-dft_init/dft_init.pkl b/...st_singlepoint_si_ki_dscf_Fa0/01-koopmans-dscf/01-initialization/04-dft_init/dft_init.pkl
diff --git a/..._ki_dscf_Fa0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/01-ki/ki.pkl b/..._ki_dscf_Fa0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/01-ki/ki.pkl
diff --git a/...-dscf/02-calculate-screening-via-dscf/01-iteration-1/02-orbital-32/01-dft_n-1/dft_n-1.pkl b/...-dscf/02-calculate-screening-via-dscf/01-iteration-1/02-orbital-32/01-dft_n-1/dft_n-1.pkl
diff --git a/...culate-screening-via-dscf/01-iteration-1/03-orbital-33/01-dft_n+1_dummy/dft_n+1_dummy.pkl b/...culate-screening-via-dscf/01-iteration-1/03-orbital-33/01-dft_n+1_dummy/dft_n+1_dummy.pkl
diff --git a/...scf/02-calculate-screening-via-dscf/01-iteration-1/03-orbital-33/02-pz_print/pz_print.pkl b/...scf/02-calculate-screening-via-dscf/01-iteration-1/03-orbital-33/02-pz_print/pz_print.pkl
diff --git a/...-dscf/02-calculate-screening-via-dscf/01-iteration-1/03-orbital-33/03-dft_n+1/dft_n+1.pkl b/...-dscf/02-calculate-screening-via-dscf/01-iteration-1/03-orbital-33/03-dft_n+1/dft_n+1.pkl
diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0/01-koopmans-dscf/03-ki_final/ki_final.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0/01-koopmans-dscf/03-ki_final/ki_final.pkl
diff --git a/...nt_si_ki_dscf_Fa0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/01-scf/scf.pkl b/...nt_si_ki_dscf_Fa0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/01-scf/scf.pkl
diff --git a/..._si_ki_dscf_Fa0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/02-nscf/nscf.pkl b/..._si_ki_dscf_Fa0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/02-nscf/nscf.pkl
diff --git a/...nterpolate/01-wannierize/03-wannierize-block-1/01-wannier90_preproc/wannier90_preproc.pkl b/...nterpolate/01-wannierize/03-wannierize-block-1/01-wannier90_preproc/wannier90_preproc.pkl
diff --git a/...fold-and-interpolate/01-wannierize/03-wannierize-block-1/02-pw2wannier90/pw2wannier90.pkl b/...fold-and-interpolate/01-wannierize/03-wannierize-block-1/02-pw2wannier90/pw2wannier90.pkl
diff --git a/.../04-unfold-and-interpolate/01-wannierize/03-wannierize-block-1/03-wannier90/wannier90.pkl b/.../04-unfold-and-interpolate/01-wannierize/03-wannierize-block-1/03-wannier90/wannier90.pkl
diff --git a/...nterpolate/01-wannierize/04-wannierize-block-2/01-wannier90_preproc/wannier90_preproc.pkl b/...nterpolate/01-wannierize/04-wannierize-block-2/01-wannier90_preproc/wannier90_preproc.pkl
diff --git a/...fold-and-interpolate/01-wannierize/04-wannierize-block-2/02-pw2wannier90/pw2wannier90.pkl b/...fold-and-interpolate/01-wannierize/04-wannierize-block-2/02-pw2wannier90/pw2wannier90.pkl
diff --git a/.../04-unfold-and-interpolate/01-wannierize/04-wannierize-block-2/03-wannier90/wannier90.pkl b/.../04-unfold-and-interpolate/01-wannierize/04-wannierize-block-2/03-wannier90/wannier90.pkl
diff --git a/...i_ki_dscf_Fa0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/05-bands/bands.pkl b/...i_ki_dscf_Fa0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/05-bands/bands.pkl
diff --git a/..._dscf_Fa0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/06-projwfc/projwfc.pkl b/..._dscf_Fa0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/06-projwfc/projwfc.pkl
diff --git a/...cf/04-unfold-and-interpolate/02-unfold_and_interpolate_occ/unfold_and_interpolate_occ.pkl b/...cf/04-unfold-and-interpolate/02-unfold_and_interpolate_occ/unfold_and_interpolate_occ.pkl
diff --git a/...cf/04-unfold-and-interpolate/03-unfold_and_interpolate_emp/unfold_and_interpolate_emp.pkl b/...cf/04-unfold-and-interpolate/03-unfold_and_interpolate_emp/unfold_and_interpolate_emp.pkl
diff --git a/...inglepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/01-wannierize/01-scf/scf.pkl b/...inglepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/01-wannierize/01-scf/scf.pkl
diff --git a/...glepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/01-wannierize/02-nscf/nscf.pkl b/...glepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/01-wannierize/02-nscf/nscf.pkl
diff --git a/...on/01-wannierize/03-wannierize-spin-up-block-1/01-wannier90_preproc/wannier90_preproc.pkl b/...on/01-wannierize/03-wannierize-spin-up-block-1/01-wannier90_preproc/wannier90_preproc.pkl
diff --git a/...itialization/01-wannierize/03-wannierize-spin-up-block-1/02-pw2wannier90/pw2wannier90.pkl b/...itialization/01-wannierize/03-wannierize-spin-up-block-1/02-pw2wannier90/pw2wannier90.pkl
diff --git a/.../01-initialization/01-wannierize/03-wannierize-spin-up-block-1/03-wannier90/wannier90.pkl b/.../01-initialization/01-wannierize/03-wannierize-spin-up-block-1/03-wannier90/wannier90.pkl
diff --git a/...on/01-wannierize/04-wannierize-spin-up-block-2/01-wannier90_preproc/wannier90_preproc.pkl b/...on/01-wannierize/04-wannierize-spin-up-block-2/01-wannier90_preproc/wannier90_preproc.pkl
diff --git a/...itialization/01-wannierize/04-wannierize-spin-up-block-2/02-pw2wannier90/pw2wannier90.pkl b/...itialization/01-wannierize/04-wannierize-spin-up-block-2/02-pw2wannier90/pw2wannier90.pkl
diff --git a/.../01-initialization/01-wannierize/04-wannierize-spin-up-block-2/03-wannier90/wannier90.pkl b/.../01-initialization/01-wannierize/04-wannierize-spin-up-block-2/03-wannier90/wannier90.pkl
diff --git a/.../01-wannierize/05-wannierize-spin-down-block-1/01-wannier90_preproc/wannier90_preproc.pkl b/.../01-wannierize/05-wannierize-spin-down-block-1/01-wannier90_preproc/wannier90_preproc.pkl
diff --git a/...ialization/01-wannierize/05-wannierize-spin-down-block-1/02-pw2wannier90/pw2wannier90.pkl b/...ialization/01-wannierize/05-wannierize-spin-down-block-1/02-pw2wannier90/pw2wannier90.pkl
diff --git a/...1-initialization/01-wannierize/05-wannierize-spin-down-block-1/03-wannier90/wannier90.pkl b/...1-initialization/01-wannierize/05-wannierize-spin-down-block-1/03-wannier90/wannier90.pkl
diff --git a/.../01-wannierize/06-wannierize-spin-down-block-2/01-wannier90_preproc/wannier90_preproc.pkl b/.../01-wannierize/06-wannierize-spin-down-block-2/01-wannier90_preproc/wannier90_preproc.pkl
diff --git a/...ialization/01-wannierize/06-wannierize-spin-down-block-2/02-pw2wannier90/pw2wannier90.pkl b/...ialization/01-wannierize/06-wannierize-spin-down-block-2/02-pw2wannier90/pw2wannier90.pkl
diff --git a/...1-initialization/01-wannierize/06-wannierize-spin-down-block-2/03-wannier90/wannier90.pkl b/...1-initialization/01-wannierize/06-wannierize-spin-down-block-2/03-wannier90/wannier90.pkl
diff --git a/...t_spin_up_block_1_to_supercell_spinup.pkl → .../convert_spin_up_block_1_to_supercell.pkl b/...t_spin_up_block_1_to_supercell_spinup.pkl → .../convert_spin_up_block_1_to_supercell.pkl
diff --git a/...block_1_to_supercell_spinup_metadata.json → ...pin_up_block_1_to_supercell_metadata.json b/...block_1_to_supercell_spinup_metadata.json → ...pin_up_block_1_to_supercell_metadata.json
@@ -1 +1 @@
-{"input_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcdw4.dat", "TMP/kc.save/wfcdw5.dat", "TMP/kc.save/wfcdw6.dat", "TMP/kc.save/wfcdw7.dat", "TMP/kc.save/wfcdw8.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.save/wfcup4.dat", "TMP/kc.save/wfcup5.dat", "TMP/kc.save/wfcup6.dat", "TMP/kc.save/wfcup7.dat", "TMP/kc.save/wfcup8.dat", "TMP/kc.xml", "wann.chk", "wann.nnkp", "wannier90_hr.dat"], "output_files": ["convert_spin_up_block_1_to_supercell_spinup.wko", "evcw.dat"]}
+{"input_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcdw4.dat", "TMP/kc.save/wfcdw5.dat", "TMP/kc.save/wfcdw6.dat", "TMP/kc.save/wfcdw7.dat", "TMP/kc.save/wfcdw8.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.save/wfcup4.dat", "TMP/kc.save/wfcup5.dat", "TMP/kc.save/wfcup6.dat", "TMP/kc.save/wfcup7.dat", "TMP/kc.save/wfcup8.dat", "TMP/kc.xml", "wann.chk", "wann.nnkp", "wannier90_hr.dat"], "output_files": ["convert_spin_up_block_1_to_supercell.wko", "evcw.dat"]}
diff --git a/...t_spin_up_block_2_to_supercell_spinup.pkl → .../convert_spin_up_block_2_to_supercell.pkl b/...t_spin_up_block_2_to_supercell_spinup.pkl → .../convert_spin_up_block_2_to_supercell.pkl
diff --git a/...block_2_to_supercell_spinup_metadata.json → ...pin_up_block_2_to_supercell_metadata.json b/...block_2_to_supercell_spinup_metadata.json → ...pin_up_block_2_to_supercell_metadata.json
@@ -1 +1 @@
-{"input_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcdw4.dat", "TMP/kc.save/wfcdw5.dat", "TMP/kc.save/wfcdw6.dat", "TMP/kc.save/wfcdw7.dat", "TMP/kc.save/wfcdw8.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.save/wfcup4.dat", "TMP/kc.save/wfcup5.dat", "TMP/kc.save/wfcup6.dat", "TMP/kc.save/wfcup7.dat", "TMP/kc.save/wfcup8.dat", "TMP/kc.xml", "wann.chk", "wann.nnkp", "wannier90_hr.dat"], "output_files": ["convert_spin_up_block_2_to_supercell_spinup.wko", "evcw.dat"]}
+{"input_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcdw4.dat", "TMP/kc.save/wfcdw5.dat", "TMP/kc.save/wfcdw6.dat", "TMP/kc.save/wfcdw7.dat", "TMP/kc.save/wfcdw8.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.save/wfcup4.dat", "TMP/kc.save/wfcup5.dat", "TMP/kc.save/wfcup6.dat", "TMP/kc.save/wfcup7.dat", "TMP/kc.save/wfcup8.dat", "TMP/kc.xml", "wann.chk", "wann.nnkp", "wannier90_hr.dat"], "output_files": ["convert_spin_up_block_2_to_supercell.wko", "evcw.dat"]}
diff --git a/...in_down_block_1_to_supercell_spindown.pkl → ...onvert_spin_down_block_1_to_supercell.pkl b/...in_down_block_1_to_supercell_spindown.pkl → ...onvert_spin_down_block_1_to_supercell.pkl
diff --git a/...ock_1_to_supercell_spindown_metadata.json → ...n_down_block_1_to_supercell_metadata.json b/...ock_1_to_supercell_spindown_metadata.json → ...n_down_block_1_to_supercell_metadata.json
@@ -1 +1 @@
-{"input_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcdw4.dat", "TMP/kc.save/wfcdw5.dat", "TMP/kc.save/wfcdw6.dat", "TMP/kc.save/wfcdw7.dat", "TMP/kc.save/wfcdw8.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.save/wfcup4.dat", "TMP/kc.save/wfcup5.dat", "TMP/kc.save/wfcup6.dat", "TMP/kc.save/wfcup7.dat", "TMP/kc.save/wfcup8.dat", "TMP/kc.xml", "wann.chk", "wann.nnkp", "wannier90_hr.dat"], "output_files": ["convert_spin_down_block_1_to_supercell_spindown.wko", "evcw.dat"]}
+{"input_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcdw4.dat", "TMP/kc.save/wfcdw5.dat", "TMP/kc.save/wfcdw6.dat", "TMP/kc.save/wfcdw7.dat", "TMP/kc.save/wfcdw8.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.save/wfcup4.dat", "TMP/kc.save/wfcup5.dat", "TMP/kc.save/wfcup6.dat", "TMP/kc.save/wfcup7.dat", "TMP/kc.save/wfcup8.dat", "TMP/kc.xml", "wann.chk", "wann.nnkp", "wannier90_hr.dat"], "output_files": ["convert_spin_down_block_1_to_supercell.wko", "evcw.dat"]}
diff --git a/...in_down_block_2_to_supercell_spindown.pkl → ...onvert_spin_down_block_2_to_supercell.pkl b/...in_down_block_2_to_supercell_spindown.pkl → ...onvert_spin_down_block_2_to_supercell.pkl
diff --git a/...ock_2_to_supercell_spindown_metadata.json → ...n_down_block_2_to_supercell_metadata.json b/...ock_2_to_supercell_spindown_metadata.json → ...n_down_block_2_to_supercell_metadata.json
@@ -1 +1 @@
-{"input_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcdw4.dat", "TMP/kc.save/wfcdw5.dat", "TMP/kc.save/wfcdw6.dat", "TMP/kc.save/wfcdw7.dat", "TMP/kc.save/wfcdw8.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.save/wfcup4.dat", "TMP/kc.save/wfcup5.dat", "TMP/kc.save/wfcup6.dat", "TMP/kc.save/wfcup7.dat", "TMP/kc.save/wfcup8.dat", "TMP/kc.xml", "wann.chk", "wann.nnkp", "wannier90_hr.dat"], "output_files": ["convert_spin_down_block_2_to_supercell_spindown.wko", "evcw.dat"]}
+{"input_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcdw4.dat", "TMP/kc.save/wfcdw5.dat", "TMP/kc.save/wfcdw6.dat", "TMP/kc.save/wfcdw7.dat", "TMP/kc.save/wfcdw8.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.save/wfcup4.dat", "TMP/kc.save/wfcup5.dat", "TMP/kc.save/wfcup6.dat", "TMP/kc.save/wfcup7.dat", "TMP/kc.save/wfcup8.dat", "TMP/kc.xml", "wann.chk", "wann.nnkp", "wannier90_hr.dat"], "output_files": ["convert_spin_down_block_2_to_supercell.wko", "evcw.dat"]}
diff --git a/..._singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/03-dft_dummy/dft_dummy.pkl b/..._singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/03-dft_dummy/dft_dummy.pkl
diff --git a/...st_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/04-dft_init/dft_init.pkl b/...st_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/04-dft_init/dft_init.pkl
diff --git a/..._ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/01-ki/ki.pkl b/..._ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/01-ki/ki.pkl
diff --git a/...2-calculate-screening-via-dscf/01-iteration-1/02-orbital-32-spin-1/01-dft_n-1/dft_n-1.pkl b/...2-calculate-screening-via-dscf/01-iteration-1/02-orbital-32-spin-1/01-dft_n-1/dft_n-1.pkl
diff --git a/...screening-via-dscf/01-iteration-1/03-orbital-33-spin-1/01-dft_n+1_dummy/dft_n+1_dummy.pkl b/...screening-via-dscf/01-iteration-1/03-orbital-33-spin-1/01-dft_n+1_dummy/dft_n+1_dummy.pkl
diff --git a/...calculate-screening-via-dscf/01-iteration-1/03-orbital-33-spin-1/02-pz_print/pz_print.pkl b/...calculate-screening-via-dscf/01-iteration-1/03-orbital-33-spin-1/02-pz_print/pz_print.pkl
diff --git a/...2-calculate-screening-via-dscf/01-iteration-1/03-orbital-33-spin-1/03-dft_n+1/dft_n+1.pkl b/...2-calculate-screening-via-dscf/01-iteration-1/03-orbital-33-spin-1/03-dft_n+1/dft_n+1.pkl
diff --git a/...2-calculate-screening-via-dscf/01-iteration-1/04-orbital-32-spin-2/01-dft_n-1/dft_n-1.pkl b/...2-calculate-screening-via-dscf/01-iteration-1/04-orbital-32-spin-2/01-dft_n-1/dft_n-1.pkl
diff --git a/...screening-via-dscf/01-iteration-1/05-orbital-33-spin-2/01-dft_n+1_dummy/dft_n+1_dummy.pkl b/...screening-via-dscf/01-iteration-1/05-orbital-33-spin-2/01-dft_n+1_dummy/dft_n+1_dummy.pkl
diff --git a/...via-dscf/01-iteration-1/05-orbital-33-spin-2/01-dft_n+1_dummy/dft_n+1_dummy_metadata.json b/...via-dscf/01-iteration-1/05-orbital-33-spin-2/01-dft_n+1_dummy/dft_n+1_dummy_metadata.json
diff --git a/...n-1/05-orbital-33-spin-2/01-koopmans-cp-with-spin-swap/01-dft_n+1_dummy/dft_n+1_dummy.pkl b/...n-1/05-orbital-33-spin-2/01-koopmans-cp-with-spin-swap/01-dft_n+1_dummy/dft_n+1_dummy.pkl
diff --git a/...calculate-screening-via-dscf/01-iteration-1/05-orbital-33-spin-2/02-pz_print/pz_print.pkl b/...calculate-screening-via-dscf/01-iteration-1/05-orbital-33-spin-2/02-pz_print/pz_print.pkl
diff --git a/.../01-iteration-1/05-orbital-33-spin-2/03-koopmans-cp-with-spin-swap/01-dft_n+1/dft_n+1.pkl b/.../01-iteration-1/05-orbital-33-spin-2/03-koopmans-cp-with-spin-swap/01-dft_n+1/dft_n+1.pkl
diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/03-ki_final/ki_final.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/03-ki_final/ki_final.pkl
diff --git a/...nt_si_ki_dscf_Tr0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/01-scf/scf.pkl b/...nt_si_ki_dscf_Tr0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/01-scf/scf.pkl
diff --git a/..._si_ki_dscf_Tr0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/02-nscf/nscf.pkl b/..._si_ki_dscf_Tr0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/02-nscf/nscf.pkl
diff --git a/...te/01-wannierize/03-wannierize-spin-up-block-1/01-wannier90_preproc/wannier90_preproc.pkl b/...te/01-wannierize/03-wannierize-spin-up-block-1/01-wannier90_preproc/wannier90_preproc.pkl
diff --git a/...-interpolate/01-wannierize/03-wannierize-spin-up-block-1/02-pw2wannier90/pw2wannier90.pkl b/...-interpolate/01-wannierize/03-wannierize-spin-up-block-1/02-pw2wannier90/pw2wannier90.pkl
diff --git a/...ld-and-interpolate/01-wannierize/03-wannierize-spin-up-block-1/03-wannier90/wannier90.pkl b/...ld-and-interpolate/01-wannierize/03-wannierize-spin-up-block-1/03-wannier90/wannier90.pkl
diff --git a/...te/01-wannierize/04-wannierize-spin-up-block-2/01-wannier90_preproc/wannier90_preproc.pkl b/...te/01-wannierize/04-wannierize-spin-up-block-2/01-wannier90_preproc/wannier90_preproc.pkl
diff --git a/...-interpolate/01-wannierize/04-wannierize-spin-up-block-2/02-pw2wannier90/pw2wannier90.pkl b/...-interpolate/01-wannierize/04-wannierize-spin-up-block-2/02-pw2wannier90/pw2wannier90.pkl
diff --git a/...ld-and-interpolate/01-wannierize/04-wannierize-spin-up-block-2/03-wannier90/wannier90.pkl b/...ld-and-interpolate/01-wannierize/04-wannierize-spin-up-block-2/03-wannier90/wannier90.pkl
diff --git a/.../01-wannierize/05-wannierize-spin-down-block-1/01-wannier90_preproc/wannier90_preproc.pkl b/.../01-wannierize/05-wannierize-spin-down-block-1/01-wannier90_preproc/wannier90_preproc.pkl
diff --git a/...nterpolate/01-wannierize/05-wannierize-spin-down-block-1/02-pw2wannier90/pw2wannier90.pkl b/...nterpolate/01-wannierize/05-wannierize-spin-down-block-1/02-pw2wannier90/pw2wannier90.pkl
diff --git a/...-and-interpolate/01-wannierize/05-wannierize-spin-down-block-1/03-wannier90/wannier90.pkl b/...-and-interpolate/01-wannierize/05-wannierize-spin-down-block-1/03-wannier90/wannier90.pkl
diff --git a/.../01-wannierize/06-wannierize-spin-down-block-2/01-wannier90_preproc/wannier90_preproc.pkl b/.../01-wannierize/06-wannierize-spin-down-block-2/01-wannier90_preproc/wannier90_preproc.pkl
diff --git a/...nterpolate/01-wannierize/06-wannierize-spin-down-block-2/02-pw2wannier90/pw2wannier90.pkl b/...nterpolate/01-wannierize/06-wannierize-spin-down-block-2/02-pw2wannier90/pw2wannier90.pkl
diff --git a/...-and-interpolate/01-wannierize/06-wannierize-spin-down-block-2/03-wannier90/wannier90.pkl b/...-and-interpolate/01-wannierize/06-wannierize-spin-down-block-2/03-wannier90/wannier90.pkl
diff --git a/...i_ki_dscf_Tr0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/07-bands/bands.pkl b/...i_ki_dscf_Tr0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/07-bands/bands.pkl
diff --git a/..._dscf_Tr0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/08-projwfc/projwfc.pkl b/..._dscf_Tr0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/08-projwfc/projwfc.pkl
diff --git a/...unfold-and-interpolate/02-unfold_and_interpolate_occ_up/unfold_and_interpolate_occ_up.pkl b/...unfold-and-interpolate/02-unfold_and_interpolate_occ_up/unfold_and_interpolate_occ_up.pkl
diff --git a/...unfold-and-interpolate/03-unfold_and_interpolate_emp_up/unfold_and_interpolate_emp_up.pkl b/...unfold-and-interpolate/03-unfold_and_interpolate_emp_up/unfold_and_interpolate_emp_up.pkl
diff --git a/...ld-and-interpolate/04-unfold_and_interpolate_occ_down/unfold_and_interpolate_occ_down.pkl b/...ld-and-interpolate/04-unfold_and_interpolate_occ_down/unfold_and_interpolate_occ_down.pkl
diff --git a/...ld-and-interpolate/05-unfold_and_interpolate_emp_down/unfold_and_interpolate_emp_down.pkl b/...ld-and-interpolate/05-unfold_and_interpolate_emp_down/unfold_and_interpolate_emp_down.pkl
Original file line number	Diff line number	Diff line change
		@@ -1 +1 @@
		{"input_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcdw4.dat", "TMP/kc.save/wfcdw5.dat", "TMP/kc.save/wfcdw6.dat", "TMP/kc.save/wfcdw7.dat", "TMP/kc.save/wfcdw8.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.save/wfcup4.dat", "TMP/kc.save/wfcup5.dat", "TMP/kc.save/wfcup6.dat", "TMP/kc.save/wfcup7.dat", "TMP/kc.save/wfcup8.dat", "TMP/kc.xml", "wann.chk", "wann.nnkp", "wannier90_hr.dat"], "output_files": ["convert_spin_up_block_1_to_supercell_spinup.wko", "evcw.dat"]}
		{"input_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcdw4.dat", "TMP/kc.save/wfcdw5.dat", "TMP/kc.save/wfcdw6.dat", "TMP/kc.save/wfcdw7.dat", "TMP/kc.save/wfcdw8.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.save/wfcup4.dat", "TMP/kc.save/wfcup5.dat", "TMP/kc.save/wfcup6.dat", "TMP/kc.save/wfcup7.dat", "TMP/kc.save/wfcup8.dat", "TMP/kc.xml", "wann.chk", "wann.nnkp", "wannier90_hr.dat"], "output_files": ["convert_spin_up_block_1_to_supercell.wko", "evcw.dat"]}