duan_jandClaude Fable 5
cb65827159
Installs panddas into its own prefix (--prefix + --ignore-installed) so the shared ccp4/9.0 module is never modified; PYTHONPATH prepend shadows the ccp4-bundled copy. ccp4/9.0 is build- and runtime dependency. Co-Authored-By: Claude Fable 5 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_0152MuuYUaapP7CtxrDAfvBh
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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:
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.