#%Module1.0

module-whatis       "PanDDA 2: multi-dataset density analysis for fragment screening (pandda2.analyse)"
module-url          "https://github.com/xchem/PanDDA2"
module-license      "Apache-2.0"
module-maintainer   "Jiaxin Duan <jiaxin.duan@psi.ch>"

module-help         "
PanDDA 2 (pandda_2_gemmi) in a self-contained python 3.9 venv, CNN scoring
models pre-downloaded at build time. ccp4/9.0 is auto-loaded as a runtime
dependency for pandda.inspect / pandda.export.
Main entry point: pandda2.analyse

NOTE: classic PanDDA 1 (panddas 0.2.x, python 2) is broken in ccp4 >= 7.1;
upstream pins it to ccp4 7.0.72 and recommends 7.0.067 for working
pandda.inspect / pandda.export. The ccp4/9.0 versions loaded here are
UNVERIFIED - check inspect/export results before trusting them, or use
PanDDA2Inspect (https://github.com/ConorFWild/PanDDA2Inspect).
"

setenv          PANDDA2_ENV   $PREFIX/venv
prepend-path    PATH          $PREFIX/venv/bin