From 789179700a246b3c0f224e4b86061b27ad095374 Mon Sep 17 00:00:00 2001 From: Edward Linscott Date: Tue, 8 Oct 2024 15:47:32 +0200 Subject: [PATCH] Bugfixes to get CrI3 example working --- src/koopmans/calculators/_calculator.py | 1 + src/koopmans/processes/ui/_process.py | 19 +++++++++++++++--- src/koopmans/workflows/_folding.py | 4 +--- src/koopmans/workflows/_unfold_and_interp.py | 7 ++++--- .../01-wannierize/01-scf/scf.pkl | Bin 5185 -> 5185 bytes .../01-wannierize/02-nscf/nscf.pkl | Bin 6572 -> 6572 bytes .../wannier90_preproc.pkl | Bin 2872 -> 2872 bytes .../02-pw2wannier90/pw2wannier90.pkl | Bin 2242 -> 2242 bytes .../03-wannier90/wannier90.pkl | Bin 3019 -> 3019 bytes .../wannier90_preproc.pkl | Bin 2864 -> 2864 bytes .../02-pw2wannier90/pw2wannier90.pkl | Bin 2242 -> 2242 bytes .../03-wannier90/wannier90.pkl | Bin 3011 -> 3011 bytes .../convert_block_1_to_supercell.pkl | Bin 2229 -> 2229 bytes .../convert_block_2_to_supercell.pkl | Bin 2229 -> 2229 bytes .../03-dft_dummy/dft_dummy.pkl | Bin 44962 -> 44962 bytes .../04-dft_init/dft_init.pkl | Bin 147822 -> 147822 bytes .../01-iteration-1/01-ki/ki.pkl | Bin 279010 -> 279010 bytes .../02-orbital-32/01-dft_n-1/dft_n-1.pkl | Bin 46504 -> 46504 bytes .../01-dft_n+1_dummy/dft_n+1_dummy.pkl | Bin 46246 -> 46246 bytes .../03-orbital-33/02-pz_print/pz_print.pkl | Bin 279029 -> 279029 bytes .../03-orbital-33/03-dft_n+1/dft_n+1.pkl | Bin 47912 -> 47912 bytes .../01-koopmans-dscf/03-ki_final/ki_final.pkl | Bin 279019 -> 279019 bytes .../01-wannierize/01-scf/scf.pkl | Bin 5185 -> 5185 bytes .../01-wannierize/02-nscf/nscf.pkl | Bin 20239 -> 20239 bytes .../wannier90_preproc.pkl | Bin 4219 -> 4219 bytes .../02-pw2wannier90/pw2wannier90.pkl | Bin 2242 -> 2242 bytes .../03-wannier90/wannier90.pkl | Bin 13709 -> 13709 bytes .../wannier90_preproc.pkl | Bin 4211 -> 4211 bytes .../02-pw2wannier90/pw2wannier90.pkl | Bin 2242 -> 2242 bytes .../03-wannier90/wannier90.pkl | Bin 13701 -> 13701 bytes .../01-wannierize/05-bands/bands.pkl | Bin 18760 -> 18760 bytes .../01-wannierize/06-projwfc/projwfc.pkl | Bin 2218 -> 2218 bytes .../unfold_and_interpolate_occ.pkl | Bin 79173 -> 79173 bytes .../unfold_and_interpolate_emp.pkl | Bin 79173 -> 79173 bytes .../01-wannierize/01-scf/scf.pkl | Bin 5748 -> 5748 bytes .../01-wannierize/02-nscf/nscf.pkl | Bin 8336 -> 8336 bytes .../wannier90_preproc.pkl | Bin 2879 -> 2879 bytes .../02-pw2wannier90/pw2wannier90.pkl | Bin 2249 -> 2249 bytes .../03-wannier90/wannier90.pkl | Bin 3026 -> 3026 bytes .../wannier90_preproc.pkl | Bin 2849 -> 2849 bytes .../02-pw2wannier90/pw2wannier90.pkl | Bin 2249 -> 2249 bytes .../03-wannier90/wannier90.pkl | Bin 2996 -> 2996 bytes .../wannier90_preproc.pkl | Bin 2881 -> 2881 bytes .../02-pw2wannier90/pw2wannier90.pkl | Bin 2251 -> 2251 bytes .../03-wannier90/wannier90.pkl | Bin 3028 -> 3028 bytes .../wannier90_preproc.pkl | Bin 2851 -> 2851 bytes .../02-pw2wannier90/pw2wannier90.pkl | Bin 2251 -> 2251 bytes .../03-wannier90/wannier90.pkl | Bin 2998 -> 2998 bytes .../convert_spin_up_block_1_to_supercell.pkl} | Bin 2266 -> 2252 bytes ...pin_up_block_1_to_supercell_metadata.json} | 2 +- .../convert_spin_up_block_2_to_supercell.pkl} | Bin 2266 -> 2252 bytes ...pin_up_block_2_to_supercell_metadata.json} | 2 +- ...onvert_spin_down_block_1_to_supercell.pkl} | Bin 2276 -> 2258 bytes ...n_down_block_1_to_supercell_metadata.json} | 2 +- ...onvert_spin_down_block_2_to_supercell.pkl} | Bin 2276 -> 2258 bytes ...n_down_block_2_to_supercell_metadata.json} | 2 +- .../03-dft_dummy/dft_dummy.pkl | Bin 44962 -> 44962 bytes .../04-dft_init/dft_init.pkl | Bin 147822 -> 147822 bytes .../01-iteration-1/01-ki/ki.pkl | Bin 279010 -> 279010 bytes .../01-dft_n-1/dft_n-1.pkl | Bin 46780 -> 46780 bytes .../01-dft_n+1_dummy/dft_n+1_dummy.pkl | Bin 46246 -> 46246 bytes .../02-pz_print/pz_print.pkl | Bin 279029 -> 279029 bytes .../03-dft_n+1/dft_n+1.pkl | Bin 47314 -> 47314 bytes .../01-dft_n-1/dft_n-1.pkl | Bin 46734 -> 46734 bytes .../01-dft_n+1_dummy/dft_n+1_dummy.pkl | Bin 46176 -> 0 bytes .../dft_n+1_dummy_metadata.json | 1 - .../01-dft_n+1_dummy/dft_n+1_dummy.pkl | Bin 46246 -> 46246 bytes .../02-pz_print/pz_print.pkl | Bin 279029 -> 279029 bytes .../01-dft_n+1/dft_n+1.pkl | Bin 47331 -> 47331 bytes .../01-koopmans-dscf/03-ki_final/ki_final.pkl | Bin 279019 -> 279019 bytes .../01-wannierize/01-scf/scf.pkl | Bin 5748 -> 5748 bytes .../01-wannierize/02-nscf/nscf.pkl | Bin 34323 -> 34323 bytes .../wannier90_preproc.pkl | Bin 4226 -> 4226 bytes .../02-pw2wannier90/pw2wannier90.pkl | Bin 2249 -> 2249 bytes .../03-wannier90/wannier90.pkl | Bin 13716 -> 13716 bytes .../wannier90_preproc.pkl | Bin 4196 -> 4196 bytes .../02-pw2wannier90/pw2wannier90.pkl | Bin 2249 -> 2249 bytes .../03-wannier90/wannier90.pkl | Bin 13686 -> 13686 bytes .../wannier90_preproc.pkl | Bin 4228 -> 4228 bytes .../02-pw2wannier90/pw2wannier90.pkl | Bin 2251 -> 2251 bytes .../03-wannier90/wannier90.pkl | Bin 13718 -> 13718 bytes .../wannier90_preproc.pkl | Bin 4198 -> 4198 bytes .../02-pw2wannier90/pw2wannier90.pkl | Bin 2251 -> 2251 bytes .../03-wannier90/wannier90.pkl | Bin 13688 -> 13688 bytes .../01-wannierize/07-bands/bands.pkl | Bin 29764 -> 29764 bytes .../01-wannierize/08-projwfc/projwfc.pkl | Bin 2218 -> 2218 bytes .../unfold_and_interpolate_occ_up.pkl | Bin 79187 -> 79187 bytes .../unfold_and_interpolate_emp_up.pkl | Bin 79187 -> 79187 bytes .../unfold_and_interpolate_occ_down.pkl | Bin 79193 -> 79193 bytes .../unfold_and_interpolate_emp_down.pkl | Bin 79193 -> 79193 bytes 90 files changed, 26 insertions(+), 14 deletions(-) rename tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/{01-convert_spin_up_block_1_to_supercell_spinup/convert_spin_up_block_1_to_supercell_spinup.pkl => 01-convert_spin_up_block_1_to_supercell/convert_spin_up_block_1_to_supercell.pkl} (79%) rename tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/{01-convert_spin_up_block_1_to_supercell_spinup/convert_spin_up_block_1_to_supercell_spinup_metadata.json => 01-convert_spin_up_block_1_to_supercell/convert_spin_up_block_1_to_supercell_metadata.json} (86%) rename tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/{02-convert_spin_up_block_2_to_supercell_spinup/convert_spin_up_block_2_to_supercell_spinup.pkl => 02-convert_spin_up_block_2_to_supercell/convert_spin_up_block_2_to_supercell.pkl} (79%) rename tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/{02-convert_spin_up_block_2_to_supercell_spinup/convert_spin_up_block_2_to_supercell_spinup_metadata.json => 02-convert_spin_up_block_2_to_supercell/convert_spin_up_block_2_to_supercell_metadata.json} (86%) rename tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/{03-convert_spin_down_block_1_to_supercell_spindown/convert_spin_down_block_1_to_supercell_spindown.pkl => 03-convert_spin_down_block_1_to_supercell/convert_spin_down_block_1_to_supercell.pkl} (79%) rename tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/{03-convert_spin_down_block_1_to_supercell_spindown/convert_spin_down_block_1_to_supercell_spindown_metadata.json => 03-convert_spin_down_block_1_to_supercell/convert_spin_down_block_1_to_supercell_metadata.json} (95%) rename tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/{04-convert_spin_down_block_2_to_supercell_spindown/convert_spin_down_block_2_to_supercell_spindown.pkl => 04-convert_spin_down_block_2_to_supercell/convert_spin_down_block_2_to_supercell.pkl} (79%) rename tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/{04-convert_spin_down_block_2_to_supercell_spindown/convert_spin_down_block_2_to_supercell_spindown_metadata.json => 04-convert_spin_down_block_2_to_supercell/convert_spin_down_block_2_to_supercell_metadata.json} (95%) delete mode 100644 tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/05-orbital-33-spin-2/01-dft_n+1_dummy/dft_n+1_dummy.pkl delete mode 100644 tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/05-orbital-33-spin-2/01-dft_n+1_dummy/dft_n+1_dummy_metadata.json diff --git a/src/koopmans/calculators/_calculator.py b/src/koopmans/calculators/_calculator.py index f99d7b851..ba77276c5 100644 --- 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 index f3562dd76..61b3677a5 100644 --- 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 index 861daa094..55e69f837 100644 --- 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 index 6b7967378..907e7c0db 100644 --- 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) @@ -124,8 +125,8 @@ 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]) @@ -133,7 +134,7 @@ def _run(self) -> None: 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 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7f53e4cef71795f799dad09e242c9e58d8e9862e..b78dd7601395e600386cdfd83587a84752d50a43 100644 GIT binary patch delta 48 zcmdlczD<0CEw_q!ih+rdNvesiS&E^Nu1T7)p{}KQvXQP?a-xZWiJ65(YO>MfMD9=k DL_Q4f delta 48 zcmdlczD<0CEw@Ulp}A42VM>awu}P|>u1T_Kif*ETfuU})MN)E-p+#a^vZ=-7MD9=k DTqF(! diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/01-convert_spin_up_block_1_to_supercell_spinup/convert_spin_up_block_1_to_supercell_spinup.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/01-convert_spin_up_block_1_to_supercell/convert_spin_up_block_1_to_supercell.pkl similarity index 79% rename from tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/01-convert_spin_up_block_1_to_supercell_spinup/convert_spin_up_block_1_to_supercell_spinup.pkl rename to tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/01-convert_spin_up_block_1_to_supercell/convert_spin_up_block_1_to_supercell.pkl index 7e113d3ba73c38cde7c26e979772cd0525482c7b..4c36e42dafbad532bf6efb0f92bd020113ef46e6 100644 GIT binary patch delta 91 zcmV-h0Hpug5zG+;fCQDnu>`^d0VI>h1SGTa1Y-j_G-5C|H)3QpEo5UgVJ$Q;IWjF` xHDxg^V>D)DVKHT8IAvyLly!ZSD2xYRaA9&~ZgiARXw7I4j3<+i2q%-h2pxdGA2|R3 delta 107 zcmX>jcuSC_fo1CXjVy;)7_}#NbEvS#7Z+sal@@G%&63P)WnpG&W|V4RqHC6tmZ)oz zW^SRIWNwnAYn+;DVrgMyX>6R7G^Mn5ibfB6d_iJSYF^0{zl^gP0zG<@J2=!~W=&qt GAqxO_?IZ#K diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/01-convert_spin_up_block_1_to_supercell_spinup/convert_spin_up_block_1_to_supercell_spinup_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/01-convert_spin_up_block_1_to_supercell/convert_spin_up_block_1_to_supercell_metadata.json similarity index 86% rename from tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/01-convert_spin_up_block_1_to_supercell_spinup/convert_spin_up_block_1_to_supercell_spinup_metadata.json rename to tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/01-convert_spin_up_block_1_to_supercell/convert_spin_up_block_1_to_supercell_metadata.json index bba513478..93b341460 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/01-convert_spin_up_block_1_to_supercell_spinup/convert_spin_up_block_1_to_supercell_spinup_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/01-convert_spin_up_block_1_to_supercell/convert_spin_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"]} \ No newline at end of file +{"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"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/02-convert_spin_up_block_2_to_supercell_spinup/convert_spin_up_block_2_to_supercell_spinup.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/02-convert_spin_up_block_2_to_supercell/convert_spin_up_block_2_to_supercell.pkl similarity index 79% rename from tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/02-convert_spin_up_block_2_to_supercell_spinup/convert_spin_up_block_2_to_supercell_spinup.pkl rename to tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/02-convert_spin_up_block_2_to_supercell/convert_spin_up_block_2_to_supercell.pkl index a18ba744a2332eb5f49fd1be212d4c8e10def01c..a37f41b3723b2bdfef88c0e26e3f2c928d52f4bf 100644 GIT binary patch delta 91 zcmV-h0Hpug5zG+;fCQDnu>`^d0VI>h1SGTa1Y-j_G&Ex|GdMG4En#FhGc7bZIc6jcuSC_fo1CXjVy;)7_}#NbEvS#7Z+sal@@G%&63P)WtwE3mSSRTtZQIyma1!F zk!qxCkz$mpYiXQho@8d8XqlX9I;FIBibfB6d_iJSYF^0{zl^gP0zG<@J2=!~W=&qt GAqxP5dn7Xe diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/02-convert_spin_up_block_2_to_supercell_spinup/convert_spin_up_block_2_to_supercell_spinup_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/02-convert_spin_up_block_2_to_supercell/convert_spin_up_block_2_to_supercell_metadata.json similarity index 86% rename from tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/02-convert_spin_up_block_2_to_supercell_spinup/convert_spin_up_block_2_to_supercell_spinup_metadata.json rename to tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/02-convert_spin_up_block_2_to_supercell/convert_spin_up_block_2_to_supercell_metadata.json index 4d48d9ccb..36e53b777 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/02-convert_spin_up_block_2_to_supercell_spinup/convert_spin_up_block_2_to_supercell_spinup_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/02-convert_spin_up_block_2_to_supercell/convert_spin_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"]} \ No newline at end of file +{"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"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/03-convert_spin_down_block_1_to_supercell_spindown/convert_spin_down_block_1_to_supercell_spindown.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/03-convert_spin_down_block_1_to_supercell/convert_spin_down_block_1_to_supercell.pkl similarity index 79% rename from tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/03-convert_spin_down_block_1_to_supercell_spindown/convert_spin_down_block_1_to_supercell_spindown.pkl rename to tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/03-convert_spin_down_block_1_to_supercell/convert_spin_down_block_1_to_supercell.pkl index 92088bdaeb380231bfd8c186aade7002ef31f56a..1a9a95fc7974a6b10ff1afdb7bbf02a1d2294428 100644 GIT binary patch delta 78 zcmaDNcuA0@fo1CPjVwo47}X}9WKrAvgC&_+CC$P-H8ssVSvT3j&_dV5(9&2pDaqVI fH_5^TC~j$KW|WpRxt>FmMbp4o7o=_SaSmAk@A4Q7 delta 136 zcmca4_(YJUfo1B=jVwo481*OjbEt8~7Z+sarR10AZGO*^%xqd$rQhgvl#+CMw5FuG}Yjy iO=+DHG^K|>J}I#{H9jS?C^fkxzo>GGUuoNvBs~C}LNR6l diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/03-convert_spin_down_block_1_to_supercell_spindown/convert_spin_down_block_1_to_supercell_spindown_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/03-convert_spin_down_block_1_to_supercell/convert_spin_down_block_1_to_supercell_metadata.json similarity index 95% rename from tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/03-convert_spin_down_block_1_to_supercell_spindown/convert_spin_down_block_1_to_supercell_spindown_metadata.json rename to tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/03-convert_spin_down_block_1_to_supercell/convert_spin_down_block_1_to_supercell_metadata.json index 8a12dc4c9..1e18b3ce8 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/03-convert_spin_down_block_1_to_supercell_spindown/convert_spin_down_block_1_to_supercell_spindown_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/03-convert_spin_down_block_1_to_supercell/convert_spin_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", 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["convert_spin_down_block_1_to_supercell.wko", "evcw.dat"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/04-convert_spin_down_block_2_to_supercell_spindown/convert_spin_down_block_2_to_supercell_spindown.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/04-convert_spin_down_block_2_to_supercell/convert_spin_down_block_2_to_supercell.pkl similarity index 79% rename from tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/04-convert_spin_down_block_2_to_supercell_spindown/convert_spin_down_block_2_to_supercell_spindown.pkl rename to tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/04-convert_spin_down_block_2_to_supercell/convert_spin_down_block_2_to_supercell.pkl index 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tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/04-convert_spin_down_block_2_to_supercell_spindown/convert_spin_down_block_2_to_supercell_spindown_metadata.json rename to tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/04-convert_spin_down_block_2_to_supercell/convert_spin_down_block_2_to_supercell_metadata.json index 1c101294a..dc2e673e4 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/04-convert_spin_down_block_2_to_supercell_spindown/convert_spin_down_block_2_to_supercell_spindown_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/04-convert_spin_down_block_2_to_supercell/convert_spin_down_block_2_to_supercell_metadata.json @@ -1 +1 @@ -{"input_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", 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