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duan_jandClaude Fable 5 cb65827159 PanDDA 0.2.14: new module via ccp4-python pip, ccp4/9.0 dep

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

2026-08-24 20:23:38 +02:00

files

PanDDA 0.2.14: new module via ccp4-python pip, ccp4/9.0 dep

2026-08-24 20:23:38 +02:00

build

PanDDA 0.2.14: new module via ccp4-python pip, ccp4/9.0 dep

2026-08-24 20:23:38 +02:00

modulefile

PanDDA 0.2.14: new module via ccp4-python pip, ccp4/9.0 dep

2026-08-24 20:23:38 +02:00

README.md

PanDDA 0.2.14: new module via ccp4-python pip, ccp4/9.0 dep

2026-08-24 20:23:38 +02:00

README.md

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.