search

Electrostatics / apbs

Software for biomolecular electrostatics and solvation calculations
http://www.poissonboltzmann.org/
Other
94 stars 26 forks source link

Provide better examples and documentation for JSON and YAML input #257

Open sobolevnrm opened 1 year ago

sobolevnrm commented 1 year ago

The JSON documentation exists, it just isn't very good. This section of the manual provides an overview of the keys and values expected in JSON- or YAML-format input. Sorry we don't have more direct examples -- I'll create an issue to generate these in the future.

Originally posted by @sobolevnrm in https://github.com/Electrostatics/apbs/issues/256#issuecomment-1326628329

sobolevnrm commented 1 year ago

These examples should include specific invocation instructions per https://github.com/Electrostatics/apbs/issues/256#issuecomment-1327095557.

supernova4869 commented 1 year ago

Have you ever added examples of using json or yaml with APBS to the manual?

sobolevnrm commented 1 year ago

No. However, we welcome community help to improve our documentation. Thank you.

supernova4869 commented 1 year ago

Can apbs program directly read yaml file as PBSA calculation input, instead of old plain text format? If so, what is the particular command?

sobolevnrm commented 1 year ago

This is high on my to-do list but I am not sure when I'll be able to get started.