update DIALS to 3.25.0 but has unsupported integer dtype, reported to github page

This commit is contained in:
2025-10-28 14:30:34 +01:00
parent be9e7c48d5
commit f4fb1e0fb4
5 changed files with 72 additions and 0 deletions

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DIALS/.licence Normal file
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# Paul Scherrer Institute, Macromolecular Crystallography
3938465545 2992269931 2851646202 2685600639 2346109776 3745393523

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DIALS/README.md Normal file
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XDS
Step 1: login with your -adm account
```
kinit xxxx_x-adm
aklog
```
Step 2: load the latest Pmodules package
```
module use unstable
module load Pmodules/2.0.0
```
Step 3: go into DIALS directory, update config.yaml to add newest release version and build module with that release name
```
cd DIALS
vi files/config.yaml
./build 3.25.0
```
Step 4: confirm that the module loads as expected

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DIALS/build Normal file
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#!/usr/bin/env modbuild
pbuild::prep() { :; }
pbuild::configure() { :; }
pbuild::compile() { :; }
pbuild::install() {
cd "${PREFIX}"
wget https://dials.diamond.ac.uk/diamond_builds/dials-linux-x86_64-conda3.tar.xz
tar -xJf dials-linux-x86_64-conda3.tar.xz
cd dials-installer-dev
./install --prefix=$PREFIX
cd "${PREFIX}"
rm dials-linux-x86_64-conda3.tar.xz
rm -r dials-installer-dev
ln -s dials-dev20251026 dials-v3-25-0
}

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DIALS/files/config.yaml Normal file
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---
format: 1
DIALS:
defaults:
group: MX
overlay: base
relstage: stable
versions:
3.25.0:
config:
relstage: unstable

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DIALS/modulefile Normal file
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#%Module1.0
module-whatis "DIALS: Diffraction Integration for Advanced Light Sources"
module-url "https://dials.github.io/"
module-license "DIALS license"
module-maintainer "Jiaxin Duan <jiaxin.duan@psi.ch>"
module-help "
X-ray crystallography for structural biology has benefited greatly from a number of advances in recent years including high performance pixel array detectors, new beamlines capable of delivering micron and sub-micron focus and new light sources such as X-FELs. The DIALS project is a collaborative endeavour to develop new diffraction integration software to meet the data analysis requirements presented by these recent advances. There are three end goals: to develop an extensible framework for the development of algorithms to analyse X-ray diffraction data; the implementation of algorithms within this framework and finally a set of user facing tools using these algorithms to allow integration of data from diffraction experiments on synchrotron and free electron sources.
License : https://dials.github.io/license.html
"
puts stdout "source $PREFIX/dials-v3-25-0/dials_env.sh;"