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     For example, it can be useful to obtain 
     '''
     import os
    -from tcutility import results, log
    +from tcutility import results, cache
     
     
     j = os.path.join
    @@ -268,6 +268,7 @@ 

    Source code for tcutility.data.functionals

     
     
    [docs] +@cache.cache def get(functional_name: str) -> results.Result: ''' Return information about a given functional. @@ -338,6 +339,8 @@

    Source code for tcutility.data.functionals

                     - ``available_in_band`` **(bool)** - whether the functional is available in BAND.
                     - ``available_in_orca`` **(bool)** - whether the functional is available in ORCA.
                     - ``adf_settings`` **(:class:`Result <tcutility.results.result.Result>`)** - the settings that are used to select the functional in the ADF input.
    +                - ``name_latex`` **(str)** - the name of the functional formatted to be used with LaTeX renderers.
    +                - ``name_html`` **(str)** - the name of the functional formatted to be used with HTML renderers.
         '''
         def set_dispersion(func):
             disp_map = {
    @@ -431,6 +434,10 @@ 

    Source code for tcutility.data.functionals

             if not line.strip():
                 continue
     
    +        # and comment lines
    +        if line.startswith('#'):
    +            continue
    +
             # functional names are given starting with -
             # category names without -
             if not line.startswith('- '):
    @@ -443,8 +450,30 @@ 

    Source code for tcutility.data.functionals

             # separate the functional name from the line
             functional_name = line[2:].split('!')[0].split(',')[0].strip()
             func.name = functional_name
    +        func.name_latex = functional_name
    +        func.name_html = functional_name
             func.path_safe_name = functional_name.replace(')', '').replace('(', '').replace('*', 's')
     
    +        if functional_name.startswith('WB'):
    +            func.name_latex = func.name_latex.replace('WB', r'$\omega$B')
    +            func.name_html = func.name_html.replace('WB', '&omega;B')
    +
    +        if 'r2SCAN' in functional_name:
    +            func.name_latex = func.name_latex.replace('r2SCAN', r'r$^2$SCAN')
    +            func.name_html = func.name_html.replace('r2SCAN', 'r<sup>2</sup>SCAN')
    +
    +        if 'and' in functional_name:
    +            func.name_latex = func.name_latex.replace('and', '&')
    +            func.name_html = func.name_html.replace('and', '&amp;')
    +
    +        if '*' in functional_name:
    +            func.name_latex = func.name_latex.replace('*', r'$^*$')
    +            func.name_html = func.name_html.replace('*', '<sup>*</sup>')
    +
    +        if 'B2PIPLYP' in functional_name:
    +            func.name_latex = func.name_latex.replace('B2PIPLYP', r'B2$\pi$PLYP')
    +            func.name_html = func.name_html.replace('B2PIPLYP', 'B2&pi;PLYP')
    +
             # check if custom params were given for dispersion
             if 'GRIMME' in line:
                 func.disp_params = line.split('!')[0].split(',')[1].strip().strip("'")
    @@ -465,9 +494,14 @@ 

    Source code for tcutility.data.functionals

     
     functionals = get_available_functionals()
     
    +categories = []
    +for functional in functionals:
    +    if get(functional).category not in categories:
    +        categories.append(get(functional).category)
     
     if __name__ == '__main__':
    -    log.log(get('OLYP_D3BJ'))
    +    # log.log(get('OLYP_D3BJ'))
    +    print(get('VWN'))
     
    diff --git a/docs/_build/html/api/tcutility.data.html b/docs/_build/html/api/tcutility.data.html index a2521513..5de96961 100644 --- a/docs/_build/html/api/tcutility.data.html +++ b/docs/_build/html/api/tcutility.data.html @@ -449,6 +449,8 @@

    Submodulesavailable_in_band (bool) - whether the functional is available in BAND.

  1. available_in_orca (bool) - whether the functional is available in ORCA.

  2. adf_settings (:class:`Result <tcutility.results.result.Result>`) - the settings that are used to select the functional in the ADF input.

  3. +
  4. name_latex (str) - the name of the functional formatted to be used with LaTeX renderers.

  5. +
  6. name_html (str) - the name of the functional formatted to be used with HTML renderers.

  7. diff --git a/docs/_build/html/searchindex.js b/docs/_build/html/searchindex.js index 19740a66..6efab7e1 100644 --- a/docs/_build/html/searchindex.js +++ b/docs/_build/html/searchindex.js @@ -1 +1 @@ -Search.setIndex({"alltitles": {"ADF calculation": [[15, "adf-calculation"]], "Available keys present in the Result object": [[15, "available-keys-present-in-the-result-object"]], "Command-line interface (CLI) scripts": [[13, "command-line-interface-cli-scripts"]], "Example": [[2, "example"]], "Examples": [[16, "examples"]], "Fragment calculation using ADF": [[16, "fragment-calculation-using-adf"]], "Full API": [[14, null]], "Geometry optimization using ADF": [[16, "geometry-optimization-using-adf"]], "Indices and tables": [[14, "indices-and-tables"]], "Job classes": [[16, "job-classes"]], "Job dependencies": [[16, "job-dependencies"]], "Main modules": [[14, null]], "Module contents": [[4, "module-tcutility"], [5, "module-tcutility.analysis"], [6, "module-tcutility.analysis.vdd"], [7, 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