cod-developers/CIF-parsers

Comparison of Crystallographic Information Format v1.1 and v2.0 parsers

Comparison of Crystallographic Information File format v1.1 and v2.0 parsers

Various parsers for Crystallographic Information File (CIF) format v1.1 and v2.0 are compared as continuation of research published in Merkys et al. 2016. Original purpose of this research is to find out the differences in reactions of various CIF parsers while parsing curious cases of both valid and erroneous CIF files.

Tested CIF v1.1 parsers

• Atomic Simulation Environment (ASE)
• cif2cif
• CIFXOM
• ciftools-java
• CIF API
• COD::CIF::Parser of cod-tools
• crystcif-parse
• gemmi
• OpenBabel
• PyCIFRW
• pymatgen
• STAR::Parser
• vcif
• ZINC

Parsers to be tested:

• Jmol
• mmCIF parser

Tested CIF v2.0 parsers

• CIF API
• COD::CIF::Parser of cod-tools
• PyCIFRW

Formely tested parsers

• StarTools - Python 2 only
• ucif - source no longer available
• vcif2 - fails to build

Structure

Drivers for parsers are located at 1.1/drivers/ and 2.0/drivers/. Tests are located at 1.1/tests/ and 2.0/tests/. Tables with the results are located in relative outputs/table.tex and outputs/table.html files.

Reporting and Contribution

Bug reports and contributions are welcome.