create Code dictionary

[petermr]

create dictionary of computational codes using ami-dictionary

[petermr]

in toplevel directory (quantumchem) , which contains the project/s (qchem100) create dictionary:

cd quantumchem
ami-dictionary create --informat wikipage --input https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software --dictionary program --directory dictionary --outformats xml,html

This created files

quantumchem pm286$ tree dictionary/
dictionary/
├── program.html
└── program.xml

program.html is browsable with links to Wikidata. program.xml will be used for searching

[petermr]

test program dictionary on qchem100 subset

ami-search -p qchem100/ --dictionary country funders dictionary/program.xml --oldstyle

uses builtin dictionaries country and funders and new dictionary program.xml. (The mandatory --oldstyle flag will disappear soon)

[petermr]

Results are in: https://github.com/petermr/quantumchem/blob/master/qchem100/full.dataTables.html (doesn't display on github; clone or download) https://github.com/petermr/quantumchem/blob/master/qchem100/__cooccurrence/allPlots.svg will display co-occurrences

[petermr]

create basis set dictionary

The Wikipedia page (https://en.wikipedia.org/wiki/Basis_set_(chemistry)) does NOT have marked up basis sets, so PMR manually extracted some into dictionary/basisset.txt. To turn them into a dictionary (see TIGR2ESS tutorial)

cd dictionary
ami-dictionary --directory . --dictionary basisset --input basisset.txt --