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Commit a77d9e27 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen
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remember to set datatype

parent a7d3bf29
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...@@ -118,7 +118,7 @@ def read_eigenvalues_file(fd): ...@@ -118,7 +118,7 @@ def read_eigenvalues_file(fd):
nspins = len(eigs[0]) nspins = len(eigs[0])
nbands = len(eigs[0][spin]) nbands = len(eigs[0][spin])
kptsarr = np.array(kpts) kptsarr = np.array(kpts, float)
eigsarr = np.empty((nkpts, nspins, nbands)) eigsarr = np.empty((nkpts, nspins, nbands))
occsarr = np.empty((nkpts, nspins, nbands)) occsarr = np.empty((nkpts, nspins, nbands))
...@@ -732,8 +732,8 @@ def read_static_info_kpoints(fd): ...@@ -732,8 +732,8 @@ def read_static_info_kpoints(fd):
kpts.append(kxyz) kpts.append(kxyz)
weights.append(weight) weights.append(weight)
ibz_k_points = np.array(kpts) ibz_k_points = np.array(kpts, float)
k_point_weights = np.array(weights) k_point_weights = np.array(weights, float)
return dict(ibz_k_points=ibz_k_points, k_point_weights=k_point_weights) 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): ...@@ -760,7 +760,7 @@ def read_static_info_eigenvalues(fd, energy_unit):
val = [values_sknx['--']] val = [values_sknx['--']]
else: else:
val = [values_sknx['up'], values_sknx['dn']] val = [values_sknx['up'], values_sknx['dn']]
val = np.array(val) val = np.array(val).astype(float)
nkpts, remainder = divmod(len(val[0]), nbands) nkpts, remainder = divmod(len(val[0]), nbands)
assert remainder == 0 assert remainder == 0
......
...@@ -47,7 +47,8 @@ def normalize_names(names): ...@@ -47,7 +47,8 @@ def normalize_names(names):
ENERGY_UNIT = 'usrOctEnergyUnit' ENERGY_UNIT = 'usrOctEnergyUnit'
LENGTH_UNIT = 'usrOctLengthUnit' 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, metaInfoEnv, warnings = loadJsonFile(filePath=metaInfoPath,
dependencyLoader=None, dependencyLoader=None,
extraArgsHandling=InfoKindEl.ADD_EXTRA_ARGS, extraArgsHandling=InfoKindEl.ADD_EXTRA_ARGS,
......
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