Commit c161792f authored by Carl Poelking's avatar Carl Poelking
Browse files

has_energy_total: boolean bug fix.

parent d19c933a
......@@ -326,10 +326,14 @@ class LibAtomsFrame(LibAtomsParser):
self.config_type = None
def LoadAseConfig(self, ase_config):
self.ase_config = ase_config
print("INFO", self.ase_config.info)
key = 'energy'
if key in self.ase_config.info:
has_energy = True
self.has_energy = True
self.energy = self.ase_config.info[key]
else:
self.has_energy = True
self.energy = self.ase_config.get_total_energy()
key = 'config_type'
if key in self.ase_config.info:
self.has_config_type = True
......
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