def data_json(
energy="na",
typ="na",
formula="na",
sgp="na",
name="na",
ref="na",
func="na",
elem="na",
encut="na",
kpoints="na",
el_tens="na",
KV="na",
GV="na",
m_eg="na",
b_eg="na",
op_eg="na",
mbj_eg="na",
en_arr="na",
realx_arr="na",
imagx_arr="na",
realy_arr="na",
imagy_arr="na",
realz_arr="na",
imagz_arr="na",
men_arr="na",
mrealx_arr="na",
mimagx_arr="na",
mrealy_arr="na",
mimagy_arr="na",
mrealz_arr="na",
mimagz_arr="na",
struct="na",
other="na",
):
"""
This is an example of how to upload jarvis data to the API
Args:
string key value pairs
Returns:
curate data at the API
"""
top = Element("JARVIS-DFT")
child = SubElement(top, "energy-ev")
child.text = str(energy)
child = SubElement(top, "formula")
child.text = str(formula)
child = SubElement(top, "space-group")
child.text = str(sgp)
child = SubElement(top, "JVID")
child.text = str(name)
child = SubElement(top, "reference")
child.text = str(ref)
child = SubElement(top, "calc_type")
child.text = str(typ)
child = SubElement(top, "functional")
child.text = str(func)
child = SubElement(top, "elements")
child.text = str(elem)
child = SubElement(top, "encut-ev")
child.text = str(encut)
child = SubElement(top, "kpoints")
child.text = str(kpoints)
child = SubElement(top, "elastic_tensor-gpa")
child.text = str(el_tens)
child = SubElement(top, "kv-gpa")
child.text = str(KV)
child = SubElement(top, "gv-gpa")
child.text = str(GV)
child = SubElement(top, "scf_eg-ev")
child.text = str(m_eg)
child = SubElement(top, "brill_eg-ev")
child.text = str(b_eg)
child = SubElement(top, "optics_eg-ev")
child.text = str(op_eg)
child = SubElement(top, "mbj-eg_ev")
child.text = str(mbj_eg)
child = SubElement(top, "opt_energy_arr-ev")
child.text = str(en_arr)
child = SubElement(top, "realx_arr")
child.text = str(realx_arr)
child = SubElement(top, "imagx_arr")
child.text = str(imagx_arr)
child = SubElement(top, "realy_arr")
child.text = str(realy_arr)
child = SubElement(top, "imagy_arr")
child.text = str(imagy_arr)
child = SubElement(top, "realz_arr")
child.text = str(realz_arr)
child = SubElement(top, "imagz_arr")
child.text = str(imagz_arr)
child = SubElement(top, "mbj_energy_arr-ev")
child.text = str(men_arr)
child = SubElement(top, "mbj_realx_arr")
child.text = str(mrealx_arr)
child = SubElement(top, "mbj_imagx_arr")
child.text = str(mimagx_arr)
child = SubElement(top, "mbj_realy_arr")
child.text = str(mrealy_arr)
child = SubElement(top, "mbj_imagy_arr")
child.text = str(mimagy_arr)
child = SubElement(top, "mbj_realz_arr")
child.text = str(mrealz_arr)
child = SubElement(top, "mbj_imagz_arr")
child.text = str(mimagz_arr)
child = SubElement(top, "structure")
child.text = str(struct)
child = SubElement(top, "other")
child.text = str(other)
filename = str(name) + str(".xml")
ElementTree(top).write(filename)
curate(filename,
filename,
schema,
"https://jarvis.nist.gov/",
user,
passd,
cert=False)
def data_json(energy='na',
typ='na',
formula='na',
sgp='na',
name='na',
ref='na',
func='na',
elem='na',
encut='na',
kpoints='na',
el_tens='na',
KV='na',
GV='na',
m_eg='na',
b_eg='na',
op_eg='na',
mbj_eg='na',
en_arr='na',
realx_arr='na',
imagx_arr='na',
realy_arr='na',
imagy_arr='na',
realz_arr='na',
imagz_arr='na',
men_arr='na',
mrealx_arr='na',
mimagx_arr='na',
mrealy_arr='na',
mimagy_arr='na',
mrealz_arr='na',
mimagz_arr='na',
struct='na',
other='na'):
"""
This is an example of how to upload jarvis data to the API
Args:
string key value pairs
Returns:
curate data at the API
"""
top = Element('JARVIS-DFT')
child = SubElement(top, 'energy-ev')
child.text = str(energy)
child = SubElement(top, 'formula')
child.text = str(formula)
child = SubElement(top, 'space-group')
child.text = str(sgp)
child = SubElement(top, 'JVID')
child.text = str(name)
child = SubElement(top, 'reference')
child.text = str(ref)
child = SubElement(top, 'calc_type')
child.text = str(typ)
child = SubElement(top, 'functional')
child.text = str(func)
child = SubElement(top, 'elements')
child.text = str(elem)
child = SubElement(top, 'encut-ev')
child.text = str(encut)
child = SubElement(top, 'kpoints')
child.text = str(kpoints)
child = SubElement(top, 'elastic_tensor-gpa')
child.text = str(el_tens)
child = SubElement(top, 'kv-gpa')
child.text = str(KV)
child = SubElement(top, 'gv-gpa')
child.text = str(GV)
child = SubElement(top, 'scf_eg-ev')
child.text = str(m_eg)
child = SubElement(top, 'brill_eg-ev')
child.text = str(b_eg)
child = SubElement(top, 'optics_eg-ev')
child.text = str(op_eg)
child = SubElement(top, 'mbj-eg_ev')
child.text = str(mbj_eg)
child = SubElement(top, 'opt_energy_arr-ev')
child.text = str(en_arr)
child = SubElement(top, 'realx_arr')
child.text = str(realx_arr)
child = SubElement(top, 'imagx_arr')
child.text = str(imagx_arr)
child = SubElement(top, 'realy_arr')
child.text = str(realy_arr)
child = SubElement(top, 'imagy_arr')
child.text = str(imagy_arr)
child = SubElement(top, 'realz_arr')
child.text = str(realz_arr)
child = SubElement(top, 'imagz_arr')
child.text = str(imagz_arr)
child = SubElement(top, 'mbj_energy_arr-ev')
child.text = str(men_arr)
child = SubElement(top, 'mbj_realx_arr')
child.text = str(mrealx_arr)
child = SubElement(top, 'mbj_imagx_arr')
child.text = str(mimagx_arr)
child = SubElement(top, 'mbj_realy_arr')
child.text = str(mrealy_arr)
child = SubElement(top, 'mbj_imagy_arr')
child.text = str(mimagy_arr)
child = SubElement(top, 'mbj_realz_arr')
child.text = str(mrealz_arr)
child = SubElement(top, 'mbj_imagz_arr')
child.text = str(mimagz_arr)
child = SubElement(top, 'structure')
child.text = str(struct)
child = SubElement(top, 'other')
child.text = str(other)
filename = str(name) + str('.xml')
ElementTree(top).write(filename)
curate(filename,
filename,
schema,
'https://jarvis.nist.gov/',
user,
passd,
cert=False)
def data_json(
energy="na",
typ="na",
formula="na",
sgp="na",
name="na",
ref="na",
func="na",
elem="na",
encut="na",
kpoints="na",
el_tens="na",
KV="na",
GV="na",
m_eg="na",
b_eg="na",
op_eg="na",
mbj_eg="na",
en_arr="na",
realx_arr="na",
imagx_arr="na",
realy_arr="na",
imagy_arr="na",
realz_arr="na",
imagz_arr="na",
men_arr="na",
mrealx_arr="na",
mimagx_arr="na",
mrealy_arr="na",
mimagy_arr="na",
mrealz_arr="na",
mimagz_arr="na",
struct="na",
other="na",
curate_xml=False,
):
"""
Give an example of how to upload JARVIS data to the API.
It converts input data to XML based on a template schema,
which must be available in the JARVIS-API.
After the conversion, the XML could be uploaded to the API.
Any user with registered username and password can upload.
If they prefer to upload using their own schema, contact the developers.
See an example: https://jarvis.nist.gov/data?id=5df7f05ceaf3b300338bf83f
Args:
metadata with a calculation
curate_xml: for debugging set it to False, and produce XML files
"""
top = Element("JARVIS-DFT")
child = SubElement(top, "energy-ev")
child.text = str(energy)
child = SubElement(top, "formula")
child.text = str(formula)
child = SubElement(top, "space-group")
child.text = str(sgp)
child = SubElement(top, "JVID")
child.text = str(name)
child = SubElement(top, "reference")
child.text = str(ref)
child = SubElement(top, "calc_type")
child.text = str(typ)
child = SubElement(top, "functional")
child.text = str(func)
child = SubElement(top, "elements")
child.text = str(elem)
child = SubElement(top, "encut-ev")
child.text = str(encut)
child = SubElement(top, "kpoints")
child.text = str(kpoints)
child = SubElement(top, "elastic_tensor-gpa")
child.text = str(el_tens)
child = SubElement(top, "kv-gpa")
child.text = str(KV)
child = SubElement(top, "gv-gpa")
child.text = str(GV)
child = SubElement(top, "scf_eg-ev")
child.text = str(m_eg)
child = SubElement(top, "brill_eg-ev")
child.text = str(b_eg)
child = SubElement(top, "optics_eg-ev")
child.text = str(op_eg)
child = SubElement(top, "mbj-eg_ev")
child.text = str(mbj_eg)
child = SubElement(top, "opt_energy_arr-ev")
child.text = str(en_arr)
child = SubElement(top, "realx_arr")
child.text = str(realx_arr)
child = SubElement(top, "imagx_arr")
child.text = str(imagx_arr)
child = SubElement(top, "realy_arr")
child.text = str(realy_arr)
child = SubElement(top, "imagy_arr")
child.text = str(imagy_arr)
child = SubElement(top, "realz_arr")
child.text = str(realz_arr)
child = SubElement(top, "imagz_arr")
child.text = str(imagz_arr)
child = SubElement(top, "mbj_energy_arr-ev")
child.text = str(men_arr)
child = SubElement(top, "mbj_realx_arr")
child.text = str(mrealx_arr)
child = SubElement(top, "mbj_imagx_arr")
child.text = str(mimagx_arr)
child = SubElement(top, "mbj_realy_arr")
child.text = str(mrealy_arr)
child = SubElement(top, "mbj_imagy_arr")
child.text = str(mimagy_arr)
child = SubElement(top, "mbj_realz_arr")
child.text = str(mrealz_arr)
child = SubElement(top, "mbj_imagz_arr")
child.text = str(mimagz_arr)
child = SubElement(top, "structure")
child.text = str(struct)
child = SubElement(top, "other")
child.text = str(other)
filename = str(name) + str(".xml")
ElementTree(top).write(filename)
if curate_xml:
curate(
filename,
filename,
schema,
"https://jarvis.nist.gov/",
user,
passd,
cert=False,
)