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
23 lines
906 B
Markdown
23 lines
906 B
Markdown
# PanDDA
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Pan-Dataset Density Analysis (`panddas` from PyPI) for fragment-screening MX data.
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<https://pandda.bitbucket.io>
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Installed with ccp4/9.0's `ccp4-python -m pip`, but into this module's own prefix
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(`--prefix` + `--ignore-installed`) so the shared ccp4/9.0 install is never modified.
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The vendor's "uninstall bundled panddas / upgrade pip+numpy inside ccp4" steps are
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replaced by the modulefile's PYTHONPATH prepend, which shadows ccp4's bundled copy.
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ccp4/9.0 is both build- and runtime dependency (auto-loaded).
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Build on Ra: see repo README / new-module recipe (`modbuild build 0.2.14`).
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Verify after load:
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```bash
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ccp4-python -c 'import pandda; print(pandda.__file__)' # must point into /opt/psi/MX/PanDDA
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pandda.analyse -h
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```
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Note: panddas 0.2.14 (2018) predates CCP4 9's Python 3.9; if it fails with py2
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syntax errors at runtime, the tool needs the CCP4 7-era python or PanDDA2 instead.
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