Commit Graph
83 Commits
Author SHA1 Message Date
duan_j 1e8c478d72 Merge remote-tracking branch 'origin/build-phenix' 2026-08-18 21:54:18 +02:00
duan_j cd986ddd24 Merge remote-tracking branch 'origin/build-crystfel' 2026-08-18 21:54:18 +02:00
duan_j 371df4d3a8 Merge remote-tracking branch 'origin/build-ccp4' 2026-08-18 21:54:18 +02:00
duan_jandClaude Fable 5 f21bc10dc0 README: consolidate build tips, ship new-module skill in-repo
Refresh to modbuild 2.1.3 (no build subcommand, real flag list, no
--dry-run/--check-mode), document the --tmpdir/--distdir /das recipe,
and collect the lessons from the ccp4 build: no errexit in hooks,
pipefail vs yes|, partial-download reuse, env contamination (module
purge + reload modbuild), slow shared-storage installs. The new-module
skill (SKILL.md + REFERENCE.md) now lives in .claude/skills/new-module
so Claude Code auto-discovers it and other agents can be pointed at the
same files.

Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
2026-08-18 21:42:47 +02:00
duan_jandClaude Fable 5 c0e4e55fb9 ccp4 README: document explicit --tmpdir/--distdir build command
The ~/.Pmodules/Pmodules.yaml route did not reliably set download_dir,
so the maintained recipe now passes both dirs on the command line;
readers must adapt the p-group path to their own.

Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
2026-08-18 20:45:49 +02:00
duan_jandClaude Fable 5 fcedf651b6 ccp4 README: BINARY.setup py-compile phase is also slow
Byte-compiling the bundled Python env writes thousands of .pyc files on
network storage; whole install budget on Ra is about an hour.

Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
2026-08-18 20:37:55 +02:00
duan_jandClaude Fable 5 89a9c682fe ccp4 README: note that install is slow, not stuck
Untarring 3.7 GB into ~15-20 GB of small files on shared /opt/psi takes
10-30 min silently; documented so nobody kills a healthy build.

Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
2026-08-18 20:27:34 +02:00
duan_jandClaude Fable 5 1332910115 ccp4: download via wget --continue in custom prep
Builtin curl in default prep has no retry/resume: an interrupted 3.7 GB
download restarts from zero and leaves a partial file that prep reuses
silently. Custom pbuild::prep resumes with wget --continue and gates the
build on gzip -t, so a truncated tarball can neither be reused nor
require a full re-download. urls: dropped from config.yaml (unused with
custom prep); install untars straight from the distfiles cache instead
of a pointless 3.7 GB copy via SRC_DIR.

Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
2026-08-18 20:14:26 +02:00
duan_jandClaude Fable 5 3bf22a4b7e ccp4: die-guard install steps, glob ccp4-* top dir
First Ra run "succeeded" while broken: modbuild has no errexit in hooks,
so a truncated cached tarball (gzip EOF) and a wrong hardcoded top dir
(tarball unpacks to ccp4-9, not ccp4-9.0) scrolled by and the modulefile
got installed anyway. Every critical step now ends the build via
std::die, the top dir is globbed, and install verifies ccp4.setup-sh
exists before finishing. README documents the recovery (rm partial
tarball from distfiles, --clean-install).

Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
2026-08-18 20:07:19 +02:00
duan_jandClaude Fable 5 8f1b3bf3a1 ccp4 README: fix modbuild flags per 2.1.3 --help
No --check-mode exists; --prep is the real way to pre-fetch and check the
tmp_dir config. modbuild on Ra is 2.1.3 now.

Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
2026-08-18 19:58:07 +02:00
duan_jandClaude Fable 5 273569c87e Add ccp4 module: vendor tarball, non-interactive BINARY.setup
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>
2026-08-18 19:44:06 +02:00
duan_j 809be4432c added readme 2026-08-18 19:23:19 +02:00
Emma Victoria Beale b70f3dfc57 testing git 2026-08-18 16:36:49 +02:00
Emma Victoria Beale 6abd7ea855 use local meson, need to pip install meson > 0.60 at home folder 2026-08-18 16:34:05 +02:00
“marsh_m” 3f57f83951 added version 1.19.2-4158 2026-08-18 15:56:41 +02:00
duan_j 2ddb347ec6 update config for crystfel, build from source dir with meson 2026-08-18 15:44:56 +02:00
duan_jandClaude Fable 5 0e6199871f Add crystfel 0.13.0 module: meson build from DESY source tarball
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
2026-08-18 14:51:14 +02:00
duan_j 62a0c97aa6 Merge branch 'build-careless' 2026-08-18 13:51:41 +02:00
duan_jandClaude Fable 5 ef600bb06e xdsgui: add shelx, ccp4, xds_viewer to runtime deps
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
2026-08-18 12:31:00 +02:00
duan_jandClaude Fable 5 2df67c7dba Add xdsgui module: prebuilt binary + generate_XDS.INP from XDS wiki
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
2026-08-18 12:15:14 +02:00
duan_jandClaude Fable 5 b02b3e36f3 Document install verification checklist in careless README
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
2026-08-18 11:52:48 +02:00
duan_j a1e15f765d use common cache dir to save disk space and time 2026-08-18 11:17:38 +02:00
duan_j 7544d0d952 Revert "Split careless into CPU module and careless-gpu using cuda/12.8.1 module"
This reverts commit b55d6c1d91.
2026-08-18 11:14:19 +02:00
duan_j cc44565e35 Revert "Drop careless-gpu: the [cuda] pip extra install covers GPU and CPU nodes"
This reverts commit f6c2f5a650.
2026-08-18 11:14:13 +02:00
duan_jandClaude Fable 5 f6c2f5a650 Drop careless-gpu: the [cuda] pip extra install covers GPU and CPU nodes
The installed careless/0.5.4 venv already contains the NVIDIA wheels
([cuda] extra), which need only the node driver and fall back to CPU,
so a separate GPU module and cuda module dep are unnecessary. Revert
careless/build to careless[cuda] to match the actual install.

Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
2026-08-18 11:13:19 +02:00
duan_jandClaude Fable 5 b55d6c1d91 Split careless into CPU module and careless-gpu using cuda/12.8.1 module
careless installs plain careless (CPU). careless-gpu also installs plain
careless but declares cuda/12.8.1 as build_requires/runtime_deps
(jfjoch_viewer pattern) instead of pip-bundling CUDA via the [cuda] extra.
Both builds honor UV_CACHE_DIR to share one download cache.

Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
2026-08-18 11:07:12 +02:00
duan_jandClaude Fable 5 f983b0a174 careless: put uv cache under PREFIX, home quota too small for TF wheels
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
2026-08-18 10:55:59 +02:00
duan_jandClaude Fable 5 6f7523601b careless: call uv by explicit path, modbuild strips ~/.local/bin from PATH
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
2026-08-18 10:54:10 +02:00
duan_jandClaude Fable 5 c0410dfe2d careless: build venv with uv instead of conda (anaconda.com blocked on Ra)
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
2026-08-18 10:51:44 +02:00
duan_j 0b8fc62557 test module skill with careless 2026-08-18 10:45:20 +02:00
duan_jandClaude Fable 5 04458082c2 Fix module path: /opt/psi/MX, not /etc/psi/MX
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
2026-08-14 14:47:45 +02:00
duan_jandClaude Fable 5 ad8eeca28d Update READMEs: Pmodules wiki background, unx-mx_adm permissions, build-* propagation notes
- main README: add Pmodules background from wiki, unx-mx_adm group
  replaces -adm account for updating modules in /etc/psi/MX, and
  how to propagate main to the build-* tutorial branches
- module READMEs: fix titles/paths to match module directories
  (DIALS, jfjoch_viewer), replace -adm login steps with unx-mx_adm note

Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
2026-08-14 14:45:38 +02:00
duan_j fd8519dd49 Merge branch 'dials' into main (PR #20): add autoPROC module
# Conflicts:
#	.gitignore
2026-08-14 14:26:05 +02:00
duan_j f9b3121b47 update module header from Pmodule to Module 2026-08-14 11:47:56 +02:00
duan_j bbfb701244 added jfjoch_viewer rc.160, changed 1st line in modulefile from Pmodule to Module to show in the new module 2026-08-14 11:47:56 +02:00
duan_j b5494074e0 updated README.md 2026-08-14 11:47:56 +02:00
duan_j 1a62e98370 update DIALS: rememebr to add support to /entry/data/data, see issue in aareproc repo 2026-08-14 11:47:56 +02:00
duan_j 0e212b1e91 ignore more files 2026-08-14 11:46:55 +02:00
duan_j c2c20f07f3 update module header from Pmodule to Module 2026-08-14 11:45:14 +02:00
duan_j 19db414923 update gitignore 2026-08-14 11:42:30 +02:00
duan_j f3b99e2144 added jfjoch_viewer rc.160, changed 1st line in modulefile from Pmodule to Module to show in the new module 2026-08-14 11:37:24 +02:00
duan_j cdb9073fa2 updated README.md 2026-08-12 16:07:29 +02:00
duan_j d443adf247 update DIALS: rememebr to add support to /entry/data/data, see issue in aareproc repo 2026-08-05 09:16:14 +02:00
duan_jandClaude Fable 5 5eff01e86e add autoPROC pmodule
Scaffold the standard 4-file Pmodule for autoPROC (Global Phasing Ltd.):
build, modulefile, files/config.yaml, README.md. The PSI licence token
(autoPROC/.licence) already existed and is installed into the software tree
at build time.

Follows the phenix archetype for the licence-gated install: the snapshot
tarball cannot be wget'd (download needs credentials), so it is staged by
hand in the module dir as autoPROC_snapshot_<date>.tar.gz and unpacked into
PREFIX with --strip-components=1 (xds pattern). Runtime is activated by
sourcing setup.sh via the modulefile.

CCP4 8.0 and XDS are wired as runtime_deps (xds from this repo; ccp4 is a
site module placeholder to confirm with `module avail ccp4`). Adds a
.gitignore guard so the proprietary snapshot is never committed.

Not built locally - to be tested on Ra.

Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
2026-07-17 18:25:29 +02:00
duan_j 95cd92496d add jfjoch_viewer 1.0.0-rc.158 2026-07-13 14:42:57 +02:00
duan_j 17ade5eb72 build jfjoch viewer 2026-07-06 15:45:33 +02:00
duan_j d507342f06 compile Xtrapol8 v1.2.8 with phenix 1.21 2026-03-26 17:06:02 +01:00
duan_j 0949e0f218 update readme and give solution for unbound variable problem, also including naming convension suggested by Achim 2026-03-26 16:07:58 +01:00
duan_j a753597423 updated XDS version to 20251103 2025-12-21 17:06:27 +01:00
duan_j ae98ae3e47 Merge pull request 'Changed build to keep the same structure of the installation as the zip archive' (#18) from olex2_v1.5 into main
Reviewed-on: #18
2025-11-21 16:00:35 +01:00