update autoPROC

This commit is contained in:
2026-09-01 11:38:03 +02:00
parent f8b2e907e8
commit 11d171f75d
5 changed files with 94 additions and 10 deletions
+24 -4
View File
@@ -3,8 +3,16 @@
autoPROC (Global Phasing Ltd.) is an automated pipeline for integrating and scaling
macromolecular crystallography diffraction data. It is licence-gated: the PSI licence
token is committed as `autoPROC/.licence` and installed into the software tree at build
time. CCP4 8.0 and XDS are hard runtime requirements and are pulled in as module
dependencies.
time.
Runtime deps follow the GPhL CentOS8/RHEL8 install doc
(https://www.globalphasing.com/autoproc/manual/installation/CentOS8_64bit/index.html):
CCP4 8.0 and XDS are absolute requirements, ImageMagick is "highly
recommended" for full functionality. All three come in as
`runtime_deps` (`xds/20260616`, `ccp4/8.0`, `ImageMagick/7.1.2-30`) —
the module-load equivalent of the doc's `.bashrc` recipe (source
setup.sh + CCP4 setup + XDS on PATH). The doc's `autoPROC_latest`
symlink trick is not needed: Pmodules versioning covers it.
## Build on Ra
@@ -59,5 +67,17 @@ process -h
- If loading the module fails with `... : unbound variable` (setup.sh under `set -u`),
add `puts stdout "set +x nounset"` before the `source` line in `modulefile` (same fix
used for phenix).
- There is no `ccp4` module in this repo; `runtime_deps` references a site CCP4 module.
Set the exact name/version from `module avail ccp4`.
- `runtime_deps` must reference module versions that exist on Ra: check with
`module avail xds ccp4 ImageMagick` after an XDS/CCP4 update and adjust.
- ImageMagick/7.1.2-30 is still `unstable`; promote it to stable before promoting
autoPROC (a stable module may only depend on stable modules).
## Updating runtime_deps without a rebuild
`runtime_deps` land in the generated modulefile, so after editing
`files/config.yaml`:
```
modbuild build --update-modulefiles 20240710
module use MX unstable && module load autoPROC/20240710 # should auto-load xds, ccp4, ImageMagick
```