Commit 3bc3fdd1 authored by temok-mx's avatar temok-mx
Browse files

Merge commit 'b6c4adc3' into nomad-fair2

parents 931d29bb b6c4adc3
......@@ -378,6 +378,8 @@ class VasprunContext(object):
else:
backend.addValue(meta["name"], converter(el.text))
if name == 'GGA':
# FIXME tmk: many options are not coded yet. See
# https://www.vasp.at/wiki/index.php/GGA
fMap = {
'91': ['GGA_X_PW91', 'GGA_C_PW91'],
'PE': ['GGA_X_PBE', 'GGA_C_PBE'],
......@@ -493,6 +495,10 @@ class VasprunContext(object):
pos = getVector(el)
backend.addArrayValues(
"atom_positions", np.dot(np.asarray(pos), self.cell))
elif name == "selective":
atom_sel = getVector(el, transform=lambda item: item == 'T')
backend.addArrayValues(
"x_vasp_selective_dynamics", np.asarray(atom_sel, dtype=np.bool))
else:
backend.pwarn(
"Unexpected varray in structure %s" % el.attrib)
......@@ -1187,6 +1193,8 @@ class XmlParser(object):
parserErrors=["exception: %s" % e]
)
except Exception as e:
import traceback
traceback.print_exc()
backend.finishedParsingSession(
parserStatus="ParseFailure",
parserErrors=["exception: %s" % e]
......
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