# PanDDA

Pan-Dataset Density Analysis (`panddas` from PyPI) for fragment-screening MX data.
<https://pandda.bitbucket.io>

Installed with ccp4/9.0's `ccp4-python -m pip`, but into this module's own prefix
(`--prefix` + `--ignore-installed`) so the shared ccp4/9.0 install is never modified.
The vendor's "uninstall bundled panddas / upgrade pip+numpy inside ccp4" steps are
replaced by the modulefile's PYTHONPATH prepend, which shadows ccp4's bundled copy.
ccp4/9.0 is both build- and runtime dependency (auto-loaded).

Build on Ra: see repo README / new-module recipe (`modbuild build 0.2.14`).

Verify after load:

```bash
ccp4-python -c 'import pandda; print(pandda.__file__)'   # must point into /opt/psi/MX/PanDDA
pandda.analyse -h
```

Note: panddas 0.2.14 (2018) predates CCP4 9's Python 3.9; if it fails with py2
syntax errors at runtime, the tool needs the CCP4 7-era python or PanDDA2 instead.