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jaguar_keywords_xml_filename()
Find the jaguar_keywords.xml file in $SCHRODINGER/mmshare-v*/ |
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all_keywords()
return a list of all keywords |
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all_meaningful_keywords()
return a partial list keywords excludes all iopt,opt,cut,ip |
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all_dftnames()
return a list of all dftnames includes hf and mp2 |
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all_basisnames()
return a list of all basis set names each basis set name is itself a
list containing 'base' name, backup name, nplus, nstar |
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jaguar_input_keywords(fname)
return a dictionary of the keywords in fname that are non-default hf
and mp2 are considered 'dftname' and dftname and basis are always
included |
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keyword_coverage(input_files,
print_report=True)
given a list of input files return in this order (as return 1, 2, 3,
4, 5, 6) 1 - percent of keywords covered 2 - percent of basis sets
covered 3 - percent of functionals covered 4 - list of uncovered
keywords 5 - list of uncovered basis sets 6 - list of uncovered
functionals |
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supported_basis_sets(functional)
returns the supported basis sets for a particular funcional, only
useful for B3LYP-MM/B3LYP-LOC |
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basis_is_supported_for_functional(functional,
basis)
is this functional/basis set combination supported really just checks
B3LYP-MM and B3LYP-LOC |
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basisname_in_list(basis,
lst,
remove=False)
inspect list to see if basisname is in it compares only by
'basename', i.e. |
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