duan_jandClaude Fable 5
4ffc1b152d
Separate module from PanDDA (different library): self-contained python 3.9 venv (torch==1.13.1 caps at py3.10), torch from the pytorch CPU wheel index, ~1 GB of CNN scoring models pre-fetched at build time because the package dir is read-only for users under /opt/psi. ccp4/9.0 runtime dep only, for pandda.inspect / pandda.export. Co-Authored-By: Claude Fable 5 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_0152MuuYUaapP7CtxrDAfvBh
17 lines
606 B
Plaintext
17 lines
606 B
Plaintext
#%Module1.0
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module-whatis "PanDDA 2: multi-dataset density analysis for fragment screening (pandda2.analyse)"
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module-url "https://github.com/xchem/PanDDA2"
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module-license "Apache-2.0"
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module-maintainer "Jiaxin Duan <jiaxin.duan@psi.ch>"
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module-help "
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PanDDA 2 (pandda_2_gemmi) in a self-contained python 3.9 venv, CNN scoring
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models pre-downloaded at build time. ccp4/9.0 is auto-loaded as a runtime
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dependency for pandda.inspect / pandda.export.
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Main entry point: pandda2.analyse
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"
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setenv PANDDA2_ENV $PREFIX/venv
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prepend-path PATH $PREFIX/venv/bin
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