Dials #20

Closed
duan_j wants to merge 24 commits from dials into main
24 Commits
Author SHA1 Message Date
duan_j fa4b3c694c update module header from Pmodule to Module 2026-08-14 11:47:56 +02:00
duan_j 59d2e03f4c 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 392b2eb544 updated README.md 2026-08-14 11:47:56 +02:00
duan_j 90cb0752a0 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 6c5fab11f3 update gitignore 2026-08-14 11:42:30 +02:00
duan_jandClaude Fable 5 9946b945d1 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 de75837b93 add jfjoch_viewer 1.0.0-rc.158 2026-07-13 14:42:57 +02:00
duan_j 9496e65e86 build jfjoch viewer 2026-07-06 15:45:33 +02:00
duan_j eecc7e5c08 compile Xtrapol8 v1.2.8 with phenix 1.21 2026-03-26 17:06:02 +01:00
duan_j 8dbcb20a91 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 f3604edfa2 updated XDS version to 20251103 2025-12-21 17:06:27 +01:00
duan_j 977b1f477f 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 838016f473 Changed build to keep the same structure of the installation as the zip archive 2025-11-21 15:56:14 +01:00
duan_j 1b8342f4cc 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 f93e5a0ce7 Add olex2 v1.5 2025-11-21 12:01:12 +01:00
duan_j 4f34975e8c 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 cd979bfb59 Merge branch 'main' into Rosetta_3.15 2025-11-21 12:00:21 +01:00
duan_j 022376c346 added olex2 for MX small molecules 2025-11-19 14:54:54 +01:00
duan_j f5ffae7618 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 f4fb1e0fb4 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 341814112e Add Rosetta v3.15 for x86 and ARM 2025-10-17 08:55:22 +02:00
duan_j be9e7c48d5 updated xds to stable 202505 version 2025-06-24 11:22:08 +02:00
duan_j e23bb15522 added license to autoPROC frome exisiting module 20240710 2025-05-30 10:49:23 +02:00
duan_j 8429f8cb70 updated xds to 2025 2025-05-30 10:15:19 +02:00