Metadata-Version: 2.4
Name: itrace
Version: 0.1.0
Summary: Download ITrace peptide-HLA-TCR MD trajectories and verify them against the server's hashes
Author: Mingyu Xu
License: MIT
Project-URL: Homepage, https://itrace.life
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: requests>=2.28
Dynamic: license-file

# itrace

Download trajectories from the public [ITrace](https://itrace.life) peptide-HLA-TCR
molecular dynamics library and check every file against the hashes the server publishes.

    pip install itrace
    itrace ls 4prh            # list; entries with known problems are marked
    itrace get 1ao7_run3      # download + verify; prints the directory
    itrace info 1ao7_run3     # what analyses exist and where each number is
    itrace check              # re-verify everything you downloaded

`get` prints the directory on stdout and everything else on stderr, so
`DIR=$(itrace get 1ao7_run3)` works. The directory holds `meta.json`,
`analysis/analysis.json`, `topology.pdb` and `traj.xtc`.

Exit codes: 0 ok, 1 error, 2 downloaded bytes disagreed with the server's hashes (nothing kept),
3 downloaded fine but the entry is on the known-problem list as *diagnosed*.

A matching hash shows the file is the one the server published. It does not show the numbers
inside are right; `ls` and `get` flag entries whose numbers are known to be wrong.

Settings: `ITRACE_URL` (default https://itrace.life), `ITRACE_CACHE` (default `~/.cache/itrace`).
