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PR fix.
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‎jarvis/analysis/thermodynamics/unary_qe_tb.json

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{"Li": {"jid": "JQE-57", "energy": -195.51908984324695, "element": "Li"}, "Ag": {"jid": "JQE-949", "energy": -4021.1782370066794, "element": "Ag"}, "Al": {"jid": "JQE-1670", "energy": -90.67827673683328, "element": "Al"}, "As": {"jid": "JQE-2248", "energy": -543.9902158765085, "element": "As"}, "Au": {"jid": "JQE-2872", "energy": -1561.2567730403207, "element": "Au"}, "B": {"jid": "JQE-3341", "energy": -86.25179968039993, "element": "B"}, "Ba": {"jid": "JQE-3734", "energy": -954.7497347916109, "element": "Ba"}, "Be": {"jid": "JQE-4289", "energy": -382.308540743205, "element": "Be"}, "Bi": {"jid": "JQE-4678", "energy": -2516.8543991295205, "element": "Bi"}, "Br": {"jid": "JQE-5093", "energy": -551.1837797587827, "element": "Br"}, "C": {"jid": "JQE-5607", "energy": -156.12934818046347, "element": "C"}, "Ca": {"jid": "JQE-5808", "energy": -1018.3142595251056, "element": "Ca"}, "Cd": {"jid": "JQE-5894", "energy": -1557.6525829180491, "element": "Cd"}, "Cl": {"jid": "JQE-6293", "energy": -451.7637749827161, "element": "Cl"}, "Co": {"jid": "JQE-6443", "energy": -4058.026232121897, "element": "Co"}, "Cr": {"jid": "JQE-6528", "energy": -2386.315434157787, "element": "Cr"}, "Cs": {"jid": "JQE-6703", "energy": -855.7252433899572, "element": "Cs"}, "Cu": {"jid": "JQE-6914", "energy": -5490.0462533427035, "element": "Cu"}, "F": {"jid": "JQE-872400", "energy": -657.9127327692863, "element": "F"}, "Fe": {"jid": "JQE-7234", "energy": -3404.1051746170187, "element": "Fe"}, "Ga": {"jid": "JQE-7304", "energy": -5646.255995772408, "element": "Ga"}, "Ge": {"jid": "JQE-7508", "energy": -2900.603573827195, "element": "Ge"}, "H": {"jid": "JQE-7622", "energy": -15.597468602922518, "element": "H"}, "Hf": {"jid": "JQE-7755", "energy": -2156.975264674982, "element": "Hf"}, "I": {"jid": "JQE-872405", "energy": -886.1068773719674, "element": "I"}, "In": {"jid": "JQE-8078", "energy": -1812.0903766466186, "element": "In"}, "Ir": {"jid": "JQE-8269", "energy": -2471.6469596834986, "element": "Ir"}, "La": {"jid": "JQE-8321", "energy": -1390.3602239500322, "element": "La"}, "Mg": {"jid": "JQE-872487", "energy": -1702.3105451657002, "element": "Mg"}, "Mn": {"jid": "JQE-9216", "energy": -2871.89070545973, "element": "Mn"}, "Mo": {"jid": "JQE-9392", "energy": -1895.825612818842, "element": "Mo"}, "N": {"jid": "JQE-872396", "energy": -273.3476736266709, "element": "N"}, "Na": {"jid": "JQE-872393", "energy": -1294.7777441425123, "element": "Na"}, "Nb": {"jid": "JQE-10644", "energy": -1604.4889283644648, "element": "Nb"}, "Ni": {"jid": "JQE-10789", "energy": -4667.90230320086, "element": "Ni"}, "O": {"jid": "JQE-11020", "energy": -436.44902387756355, "element": "O"}, "Os": {"jid": "JQE-11252", "energy": -2701.7015420840276, "element": "Os"}, "P": {"jid": "JQE-11769", "energy": -210.6353389154419, "element": "P"}, "Pb": {"jid": "JQE-12013", "energy": -2229.833192748342, "element": "Pb"}, "Pd": {"jid": "JQE-12075", "energy": -2702.6439534286214, "element": "Pd"}, "Pt": {"jid": "JQE-12182", "energy": -2864.7389474330976, "element": "Pt"}, "Rb": {"jid": "JQE-12376", "energy": -722.7505520954641, "element": "Rb"}, "Rh": {"jid": "JQE-12609", "energy": -2328.7630943049703, "element": "Rh"}, "Ru": {"jid": "JQE-12742", "energy": -2642.8727607533615, "element": "Ru"}, "S": {"jid": "JQE-872511", "energy": -326.63541573143476, "element": "S"}, "Sb": {"jid": "JQE-13365", "energy": -2511.6234316184637, "element": "Sb"}, "Sc": {"jid": "JQE-13563", "energy": -1282.2510054223924, "element": "Sc"}, "Se": {"jid": "JQE-13755", "energy": -589.0888410770095, "element": "Se"}, "Si": {"jid": "JQE-14276", "energy": -130.0700990360536, "element": "Si"}, "Sn": {"jid": "JQE-14426", "energy": -2162.091797400208, "element": "Sn"}, "Sr": {"jid": "JQE-872507", "energy": -953.2103430699553, "element": "Sr"}, "Ta": {"jid": "JQE-14822", "energy": -1928.6498679992137, "element": "Ta"}, "Tc": {"jid": "JQE-14868", "energy": -2369.9074475140847, "element": "Tc"}, "Te": {"jid": "JQE-15137", "energy": -359.66240685774454, "element": "Te"}, "Ti": {"jid": "JQE-15181", "energy": -1621.072024003093, "element": "Ti"}, "Tl": {"jid": "JQE-15403", "energy": -1968.9122687439897, "element": "Tl"}, "V": {"jid": "JQE-15503", "energy": -1972.59706781866, "element": "V"}, "W": {"jid": "JQE-15692", "energy": -2163.904701873018, "element": "W"}, "Y": {"jid": "JQE-15855", "energy": -1260.6621512946945, "element": "Y"}, "Zn": {"jid": "JQE-868701", "energy": -6275.499226465034, "element": "Zn"}, "Zr": {"jid": "JQE-872338", "energy": -1348.761333483072, "element": "Zr"}, "K": {"jid": "JQE-872482", "energy": -774.4488745931519, "element": "K"}, "Hg": {"jid": "JQE-875284", "energy": -1462.887709986209, "element": "Hg"}, "Re": {"jid": "JQE-871165", "energy": -2590.21588614387, "element": "Re"}}
1+
{"Li": {"jid": "JQE-57", "energy": -195.51908984324695, "element": "Li"}, "Ag": {"jid": "JQE-949", "energy": -4021.1782370066794, "element": "Ag"}, "Al": {"jid": "JQE-1670", "energy": -90.67827673683328, "element": "Al"}, "As": {"jid": "JQE-2248", "energy": -543.9902158765085, "element": "As"}, "Au": {"jid": "JQE-2872", "energy": -1561.2567730403207, "element": "Au"}, "B": {"jid": "JQE-3341", "energy": -86.25179968039993, "element": "B"}, "Ba": {"jid": "JQE-3734", "energy": -954.7497347916109, "element": "Ba"}, "Be": {"jid": "JQE-4289", "energy": -382.308540743205, "element": "Be"}, "Bi": {"jid": "JQE-4678", "energy": -2516.8543991295205, "element": "Bi"}, "Br": {"jid": "JQE-5093", "energy": -551.1837797587827, "element": "Br"}, "C": {"jid": "JQE-5607", "energy": -156.12934818046347, "element": "C"}, "Ca": {"jid": "JQE-5808", "energy": -1018.3142595251056, "element": "Ca"}, "Cd": {"jid": "JQE-5894", "energy": -1557.6525829180491, "element": "Cd"}, "Cl": {"jid": "JQE-6293", "energy": -451.7637749827161, "element": "Cl"}, "Co": {"jid": "JQE-6443", "energy": -4058.026232121897, "element": "Co"}, "Cr": {"jid": "JQE-6528", "energy": -2386.315434157787, "element": "Cr"}, "Cs": {"jid": "JQE-6703", "energy": -855.7252433899572, "element": "Cs"}, "Cu": {"jid": "JQE-6914", "energy": -5490.0462533427035, "element": "Cu"}, "F": {"jid": "JQE-872400", "energy": -657.9127327692863, "element": "F"}, "Fe": {"jid": "JQE-7234", "energy": -3404.1051746170187, "element": "Fe"}, "Ga": {"jid": "JQE-7304", "energy": -5646.255995772408, "element": "Ga"}, "Ge": {"jid": "JQE-7508", "energy": -2900.603573827195, "element": "Ge"}, "H": {"jid": "JQE-7622", "energy": -15.597468602922518, "element": "H"}, "Hf": {"jid": "JQE-7755", "energy": -2156.975264674982, "element": "Hf"}, "I": {"jid": "JQE-872405", "energy": -886.1068773719674, "element": "I"}, "In": {"jid": "JQE-8078", "energy": -1812.0903766466186, "element": "In"}, "Ir": {"jid": "JQE-8269", "energy": -2471.6469596834986, "element": "Ir"}, "La": {"jid": "JQE-8321", "energy": -1390.3602239500322, "element": "La"}, "Mg": {"jid": "JQE-872487", "energy": -1702.3105451657002, "element": "Mg"}, "Mn": {"jid": "JQE-9216", "energy": -2871.89070545973, "element": "Mn"}, "Mo": {"jid": "JQE-9392", "energy": -1895.825612818842, "element": "Mo"}, "N": {"jid": "JQE-872396", "energy": -273.3476736266709, "element": "N"}, "Na": {"jid": "JQE-872393", "energy": -1294.7777441425123, "element": "Na"}, "Nb": {"jid": "JQE-10644", "energy": -1604.4889283644648, "element": "Nb"}, "Ni": {"jid": "JQE-10789", "energy": -4667.90230320086, "element": "Ni"}, "O": {"jid": "JQE-11020", "energy": -436.44902387756355, "element": "O"}, "Os": {"jid": "JQE-11252", "energy": -2701.7015420840276, "element": "Os"}, "P": {"jid": "JQE-11769", "energy": -210.6353389154419, "element": "P"}, "Pb": {"jid": "JQE-12013", "energy": -2229.833192748342, "element": "Pb"}, "Pd": {"jid": "JQE-12075", "energy": -2702.6439534286214, "element": "Pd"}, "Pt": {"jid": "JQE-12182", "energy": -2864.7389474330976, "element": "Pt"}, "Rb": {"jid": "JQE-12376", "energy": -722.7505520954641, "element": "Rb"}, "Rh": {"jid": "JQE-12609", "energy": -2328.7630943049703, "element": "Rh"}, "Ru": {"jid": "JQE-12742", "energy": -2642.8727607533615, "element": "Ru"}, "S": {"jid": "JQE-872511", "energy": -326.63541573143476, "element": "S"}, "Sb": {"jid": "JQE-13365", "energy": -2511.6234316184637, "element": "Sb"}, "Sc": {"jid": "JQE-13563", "energy": -1282.2510054223924, "element": "Sc"}, "Se": {"jid": "JQE-13755", "energy": -589.0888410770095, "element": "Se"}, "Si": {"jid": "JQE-14276", "energy": -130.0700990360536, "element": "Si"}, "Sn": {"jid": "JQE-14426", "energy": -2162.091797400208, "element": "Sn"}, "Sr": {"jid": "JQE-872507", "energy": -953.2103430699553, "element": "Sr"}, "Ta": {"jid": "JQE-14822", "energy": -1928.6498679992137, "element": "Ta"}, "Tc": {"jid": "JQE-14868", "energy": -2369.9074475140847, "element": "Tc"}, "Te": {"jid": "JQE-15137", "energy": -359.66240685774454, "element": "Te"}, "Ti": {"jid": "JQE-15181", "energy": -1621.072024003093, "element": "Ti"}, "Tl": {"jid": "JQE-15403", "energy": -1968.9122687439897, "element": "Tl"}, "V": {"jid": "JQE-15503", "energy": -1972.59706781866, "element": "V"}, "W": {"jid": "JQE-15692", "energy": -2163.904701873018, "element": "W"}, "Y": {"jid": "JQE-15855", "energy": -1260.6621512946945, "element": "Y"}, "Zn": {"jid": "JQE-868701", "energy": -6275.499226465034, "element": "Zn"}, "Zr": {"jid": "JQE-872338", "energy": -1348.761333483072, "element": "Zr"}, "K": {"jid": "JQE-872482", "energy": -774.4488745931519, "element": "K"}, "Hg": {"jid": "JQE-875284", "energy": -1462.887709986209, "element": "Hg"}, "Re": {"jid": "JQE-871165", "energy": -2590.21588614387, "element": "Re"}}

‎jarvis/io/qe/outputs.py

100644100755
File mode changed.

‎jarvis/tests/testfiles/io/qe/test_outputs.py

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -13,13 +13,13 @@ def test_outputs():
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print((en))
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td = QEout(filename=out).to_dict()
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fd = QEout.from_dict(td)
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#assert en == -19.11812163
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# assert en == -19.11812163
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en = QEout(filename=out).get_band_enegies()
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print((en), len(en))
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#assert en[0][0] == -5.8325
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# assert en[0][0] == -5.8325
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en = QEout(filename=out).get_efermi()
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print((en))
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#assert en == 6.4236
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# assert en == 6.4236
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dxml = DataFileSchema(filename=xml)
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print("final energy", dxml.final_energy)
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print("final energy breakdown", dxml.final_energy_breakdown)

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