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Author SHA1 Message Date
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
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
agosti_j 52fcf485c8 Changed build to keep the same structure of the installation as the zip archive 2025-11-21 15:56:14 +01:00
duan_j 3db667c3ea Merge pull request 'Add olex2 v1.5' (#17) from olex2_1.5 into main 
Reviewed-on: #17
 2025-11-21 12:01:12 +01:00
agosti_j c72e6d47b2 Add olex2 v1.5 2025-11-21 12:01:12 +01:00
duan_j fd2a45bc44 Merge pull request 'Add Rosetta v3.15 for x86 and ARM' (#16) from Rosetta_3.15 into main 
Reviewed-on: #16
 2025-11-21 12:00:42 +01:00
duan_j 28a3557460 Merge branch 'main' into Rosetta_3.15 2025-11-21 12:00:21 +01:00
duan_j 8df323db5e added olex2 for MX small molecules 2025-11-19 14:54:54 +01:00
duan_j 677f84307f resolved the unsupported dtype issue in DIALS following https://github.com/cctbx/dxtbx/pull/785/files by allowing /entry/data/data 2025-10-28 15:22:47 +01:00
duan_j 5f96777445 update DIALS to 3.25.0 but has unsupported integer dtype, reported to github page 2025-10-28 14:30:34 +01:00
agosti_j 54f0a958b1 Add Rosetta v3.15 for x86 and ARM 2025-10-17 08:55:22 +02:00
duan_j 13a6373d97 updated xds to stable 202505 version 2025-06-24 11:22:08 +02:00
duan_j 1005bff523 added license to autoPROC frome exisiting module 20240710 2025-05-30 10:49:23 +02:00
duan_j a509e7430f updated xds to 2025 2025-05-30 10:15:19 +02:00
smith_k 45e0d957db Merge branch '6-module-file-for-xds' into 'main' 
add xds/20240724

Closes #6

See merge request Pmodules/mx!7
 2024-07-30 15:40:11 +02:00