Commit a77d9e27 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen

remember to set datatype

parent a7d3bf29
......@@ -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
......
......@@ -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,
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment