Currently, we can understand CP2K log and input files. We should add the following codes: namd2, AMBER, gromacs.
Since the data structure in the database is already prepared this consists of the following steps:
For each code, implement a "Reader" class that takes the input file and (optionally) the output file. Parse these text-based files using regular expressions or similar frameworks. Test files and guidance can be provided.
Prepare unit tests that work on small test input and log files and compare the actual and expected output.
Optionally, suggest additional data special to the codes to be included in the database.
Currently, we can understand CP2K log and input files. We should add the following codes: namd2, AMBER, gromacs.
Since the data structure in the database is already prepared this consists of the following steps:
Optionally, suggest additional data special to the codes to be included in the database.