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.

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

Step 1: make sure you are in the unx-mx_adm group -- no -adm account needed, members can update the modules in /opt/psi/MX directly (if you have problems, please let the admins know)

Step 2: load the build tool (modbuild)

module use unstable
module load modbuild/2.1.3

Step 3: stage the licence-gated snapshot. Download it from Global Phasing (needs credentials, so wget in the build script will not work) and save it in this module directory named by its snapshot date. Do NOT commit it (it is proprietary and large; .gitignore already excludes autoPROC_snapshot_*.tar.gz).

cd autoPROC
# e.g. save the download as autoPROC_snapshot_20240710.tar.gz here

Step 4: edit files/config.yaml to add the real snapshot date as the version, and confirm the ccp4 dependency coordinates for this cluster:

module avail ccp4          # adjust ccp4/8.0 in runtime_deps if the name/version differs
vi files/config.yaml

Step 5: build (installs to /opt/psi/MX/autoPROC/<date>)

modbuild build 20240710

Step 6: confirm the module loads and autoPROC is licensed

module use MX unstable
module load autoPROC/20240710
process -h

Assumptions to verify on the first real build

The snapshot tarball has a single top-level directory, so tar --strip-components=1 puts setup.sh directly at $PREFIX/setup.sh. If the layout differs, adjust the strip level in build.
autoPROC reads its licence from the software home, i.e. $autoPROC_home/.licence, which equals $PREFIX/.licence after the strip. build copies .licence there.
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).
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