duan_jandClaude Fable 5
273569c87e
Pre-agrees the CCP4 licence via .agree2ccp4v6 so BINARY.setup never prompts. Download via urls: with unpacker: none (untar once into PREFIX, BINARY.setup patches paths at final location). Build tmp and download cache go to /das/work/p21/p21515/.cache/Pmodules through ~/.Pmodules/Pmodules.yaml (see README) since /var/tmp and the home quota are too small for the ~5 GB tarball. Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
1.8 KiB
1.8 KiB
ccp4
CCP4 suite (binary distribution, bundled with SHELX and ARP/wARP) for macromolecular crystallography. https://www.ccp4.ac.uk/
- Vendor tarball install: default
prepdownloads the ~5 GB tarball (cached in$PMODULES_DISTFILESDIR),installuntars it into$PREFIXand runsBINARY.setup. - Non-interactive: the CCP4 licence is pre-agreed via
.agree2ccp4v6beforeBINARY.setupruns, so the build never prompts. - No
shasums:: the download link is session-gated (sid=expires), so the checksum cannot be pinned ahead of the first fetch. After the first successful build,sha256sumthe cached tarball and add it if wanted. - Module version is the series (
9.0); minor updates (9.0.xxx) come via the CCP4 update manager inside the installation.
Build on Ra
One-time per user: put the Pmodules build tmp and download cache on /das instead of /var/tmp and $HOME (the tarball alone would blow the home quota):
mkdir -p /das/work/p21/p21515/.cache/Pmodules/distfiles ~/.Pmodules
cat > ~/.Pmodules/Pmodules.yaml <<'EOF'
tmp_dir: /das/work/p21/p21515/.cache/Pmodules
download_dir: /das/work/p21/p21515/.cache/Pmodules/distfiles
EOF
Then:
module use unstable && module load modbuild/2.1.2
cd ccp4
modbuild build --check-mode 9.0 # yamllint the config first
modbuild build 9.0
If the download fails (expired sid), fetch a fresh link from
https://www.ccp4.ac.uk/download/ and update files/config.yaml, or drop a
hand-downloaded tarball into the distfiles dir under the name: given in
files/config.yaml.
Verify
module use MX unstable && module load ccp4/9.0
which refmac5 ccp4i2
echo $CCP4 # should point into /opt/psi/MX/ccp4/9.0/ccp4
Bundled SHELX and ARP/wARP still need their own academic registrations.