added olex2 for MX small molecules
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BIN
olex2/Olex2Linux64.zip
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BIN
olex2/Olex2Linux64.zip
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olex2/README.md
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olex2/README.md
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XDS
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Step 1: login with your -adm account
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```
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[smith_k@ra-l-005 xds]$ kinit smith_k-adm
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[smith_k@ra-l-005 xds]$ aklog
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```
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Step 2: load the latest Pmodules package
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```
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module use unstable
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module load Pmodules/2.0.0
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```
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Step 3: go into olex2 directory, update config.yaml to add newest release version and build module with that release name (e.g. below is for 1.5)
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```
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cd olex2
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vi files/config.yaml
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./build 1.5
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```
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Step 4: confirm that the module loads as expected
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olex2/build
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olex2/build
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#!/usr/bin/env modbuild
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pbuild::prep() { :; }
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pbuild::configure() { :; }
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pbuild::compile() { :; }
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pbuild::install() {
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#wget --no-check-certificate https://xds.mr.mpg.de/XDS-gfortran_Linux_x86_64.tar.gz
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mkdir -p "${PREFIX}/bin"
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cd "${PREFIX}/bin"
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unzip "${BUILDBLOCK_DIR}/Olex2Linux64.zip"
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}
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olex2/files/config.yaml
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olex2/files/config.yaml
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---
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format: 1
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olex2:
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defaults:
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group: MX
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overlay: base
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relstage: stable
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versions:
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1.5:
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config:
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relstage: stable
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olex2/modulefile
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olex2/modulefile
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#%Pmodule
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module-whatis "OlexSys Ltd is a scientific software company providing State of the Art Crystallographic Software as well as the best Laboratory Chemicals Management there is."
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module-url "https://www.olexsys.org/categories/installation/"
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module-license "Olex2 is completely free to use for anyone. There is no catch here – whether you are in industry, academia or a student, it’s free!"
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module-maintainer "MX Data <jiaxin.duan@psi.ch>"
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module-help "
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Olex2 is open source – all our code is available for you to look at, check and – hopefully!
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"
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setenv Olex2 $PREFIX/bin
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