Commit 795f1076 authored by Markus Scheidgen's avatar Markus Scheidgen

Added metainfo python code.

parent 022a2af6
import sys
from nomad.metainfo import Environment
from nomad.metainfo.legacy import LegacyMetainfoEnvironment
import gaussianparser.metainfo.gaussian
import nomad.datamodel.metainfo.common
import nomad.datamodel.metainfo.public
import nomad.datamodel.metainfo.general
m_env = LegacyMetainfoEnvironment()
m_env.m_add_sub_section(Environment.packages, sys.modules['gaussianparser.metainfo.gaussian'].m_package) # type: ignore
m_env.m_add_sub_section(Environment.packages, sys.modules['nomad.datamodel.metainfo.common'].m_package) # type: ignore
m_env.m_add_sub_section(Environment.packages, sys.modules['nomad.datamodel.metainfo.public'].m_package) # type: ignore
m_env.m_add_sub_section(Environment.packages, sys.modules['nomad.datamodel.metainfo.general'].m_package) # type: ignore
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......@@ -826,7 +826,7 @@ class GaussianParserContext(object):
for k in range(i+1,dim):
cartforceconst[i,k] = cartforceconst[k,i]
cartforceconst = convert_unit(cartforceconst, "forceAu / bohr", "J / (meter**2)")
cartforceconst = convert_unit(cartforceconst, "hartree / (bohr ** 2)", "J / (meter**2)")
backend.addArrayValues("x_gaussian_force_constant_values", cartforceconst)
......
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