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Add fixed_types to kim_init & split to kim_query

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This commit is contained in:
Ryan S. Elliott
2019-07-08 17:46:47 -05:00
parent bb5a1c5205
commit 1f47da6c51
3 changed files with 95 additions and 52 deletions
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7
examples/kim/in.query
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@ -4,8 +4,9 @@
# lattice constant for a specific test used for a specific model and then
# assigns it to the variable 'latconst'
units metal
kim_init EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002 metal
info variables out log
kim_query latconst get_test_result test=TE_156715955670 species=["Al"] model=MO_800509458712 prop=structure-cubic-crystal-npt keys=["a"] units=["angstrom"]
kim_query latconst split get_test_result test=TE_156715955670 species=["Al"] prop=structure-cubic-crystal-npt keys=["a","a"] units=["angstrom","angstrom"]
info variables out log
lattice fcc ${latconst}
lattice fcc ${latconst_1}
lattice fcc ${latconst_2}