Commit 5df0c127 authored by Yakubov, Sergey's avatar Yakubov, Sergey
Browse files

cleanup and reorganize tools

parent f6b2b70c

tools/neutrons/amml_cp2k.xml→tools/neutrons/chemical_spectroscopy/amml_cp2k.xml

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<tool id="neutrons_amml_cp2k" name="CP2K simulation"  profile="22.05" version="0.2.1">

<tool id="neutrons_amml_cp2k" name="CP2K Simulation"  profile="22.05" version="0.2.1">

  <description></description>

    <requirements>

        <container shell="/bin/bash" type="docker">cp2k/cp2k:2023.1</container>

tools/neutrons/amml_cp2k_convert.xml→tools/neutrons/chemical_spectroscopy/amml_cp2k_convert.xml

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<tool id="neutrons_amml_cp2k_convert" name="CP2K output parsing"  profile="22.05" version="0.2.0">

<tool id="neutrons_amml_cp2k_convert" name="CP2K Output Parsing"  profile="22.05" version="0.2.0">

  <description></description>

    <requirements>

        <container type="docker">code.ornl.gov:4567/ndip/tool-sources/amml/convert-from-cp2k:0.1</container>

tools/neutrons/amml_lammps.xml→tools/neutrons/chemical_spectroscopy/amml_lammps.xml

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<tool id="neutrons_amml_lammps" name="LAMMPS simulation"  profile="22.05" version="0.2.1">

<tool id="neutrons_amml_lammps" name="LAMMPS Simulation"  profile="22.05" version="0.2.1">

  <description></description>

    <requirements>

        <container type="docker">ghcr.io/deepmodeling/deepmd-kit:2.2.1_cuda11.6_gpu</container>

tools/neutrons/amml_oclimax.xml→tools/neutrons/chemical_spectroscopy/amml_oclimax.xml

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<tool id="neutrons_amml_oclimax" name="INS simulation with OCLIMAX"  profile="22.05" version="0.2.0">

<tool id="neutrons_amml_oclimax" name="INS Simulation with OCLIMAX"  profile="22.05" version="0.2.0">

  <description></description>

    <requirements>

        <container type="docker">ornliceman/oclimax</container>

tools/neutrons/amml_pclimax.xml→tools/neutrons/chemical_spectroscopy/amml_pclimax.xml

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@@ -45,6 +45,6 @@ 


    </outputs>

<help><![CDATA[

        AMML PClimax tool

    Runs PClimax Tool

]]></help>

</tool>