diff --git a/parser/parser-octopus/aseoct.py b/parser/parser-octopus/aseoct.py index 8828301337823888d9028c701e7ff53d0b81cb04..48c9b0c5c1fdcafcd036b41af1d88e02f2662561 100644 --- a/parser/parser-octopus/aseoct.py +++ b/parser/parser-octopus/aseoct.py @@ -118,7 +118,7 @@ def read_eigenvalues_file(fd): nspins = len(eigs[0]) nbands = len(eigs[0][spin]) - kptsarr = np.array(kpts) + kptsarr = np.array(kpts, float) eigsarr = np.empty((nkpts, nspins, nbands)) occsarr = np.empty((nkpts, nspins, nbands)) @@ -732,8 +732,8 @@ def read_static_info_kpoints(fd): kpts.append(kxyz) weights.append(weight) - ibz_k_points = np.array(kpts) - k_point_weights = np.array(weights) + ibz_k_points = np.array(kpts, float) + k_point_weights = np.array(weights, float) return dict(ibz_k_points=ibz_k_points, k_point_weights=k_point_weights) @@ -760,7 +760,7 @@ def read_static_info_eigenvalues(fd, energy_unit): val = [values_sknx['--']] else: val = [values_sknx['up'], values_sknx['dn']] - val = np.array(val) + val = np.array(val).astype(float) nkpts, remainder = divmod(len(val[0]), nbands) assert remainder == 0 diff --git a/parser/parser-octopus/parser_octopus.py b/parser/parser-octopus/parser_octopus.py index ab60e8fd06b58fb115152752b5d7235b0fe897ff..ca57d12f6dae2e286fb27493f735f916aad0ddcf 100644 --- a/parser/parser-octopus/parser_octopus.py +++ b/parser/parser-octopus/parser_octopus.py @@ -47,7 +47,8 @@ def normalize_names(names): ENERGY_UNIT = 'usrOctEnergyUnit' LENGTH_UNIT = 'usrOctLengthUnit' -metaInfoPath = os.path.normpath(os.path.join(os.path.dirname(os.path.abspath(__file__)),"../../../../nomad-meta-info/meta_info/nomad_meta_info/octopus.nomadmetainfo.json")) +metaInfoPath = os.path.normpath(os.path.join(os.path.dirname(os.path.abspath(__file__)), + "../../../../nomad-meta-info/meta_info/nomad_meta_info/octopus.nomadmetainfo.json")) metaInfoEnv, warnings = loadJsonFile(filePath=metaInfoPath, dependencyLoader=None, extraArgsHandling=InfoKindEl.ADD_EXTRA_ARGS,