update autoPROC
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+24
-4
@@ -3,8 +3,16 @@
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autoPROC (Global Phasing Ltd.) is an automated pipeline for integrating and scaling
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macromolecular crystallography diffraction data. It is licence-gated: the PSI licence
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token is committed as `autoPROC/.licence` and installed into the software tree at build
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time. CCP4 8.0 and XDS are hard runtime requirements and are pulled in as module
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dependencies.
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time.
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Runtime deps follow the GPhL CentOS8/RHEL8 install doc
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(https://www.globalphasing.com/autoproc/manual/installation/CentOS8_64bit/index.html):
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CCP4 8.0 and XDS are absolute requirements, ImageMagick is "highly
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recommended" for full functionality. All three come in as
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`runtime_deps` (`xds/20260616`, `ccp4/8.0`, `ImageMagick/7.1.2-30`) —
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the module-load equivalent of the doc's `.bashrc` recipe (source
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setup.sh + CCP4 setup + XDS on PATH). The doc's `autoPROC_latest`
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symlink trick is not needed: Pmodules versioning covers it.
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## Build on Ra
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@@ -59,5 +67,17 @@ process -h
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- If loading the module fails with `... : unbound variable` (setup.sh under `set -u`),
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add `puts stdout "set +x nounset"` before the `source` line in `modulefile` (same fix
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used for phenix).
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- There is no `ccp4` module in this repo; `runtime_deps` references a site CCP4 module.
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Set the exact name/version from `module avail ccp4`.
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- `runtime_deps` must reference module versions that exist on Ra: check with
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`module avail xds ccp4 ImageMagick` after an XDS/CCP4 update and adjust.
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- ImageMagick/7.1.2-30 is still `unstable`; promote it to stable before promoting
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autoPROC (a stable module may only depend on stable modules).
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## Updating runtime_deps without a rebuild
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`runtime_deps` land in the generated modulefile, so after editing
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`files/config.yaml`:
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```
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modbuild build --update-modulefiles 20240710
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module use MX unstable && module load autoPROC/20240710 # should auto-load xds, ccp4, ImageMagick
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```
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