Commit 2b353495 authored by McDonnell, Marshall's avatar McDonnell, Marshall
Browse files

Adds scripts for neutron xray manual testing

parent e4719bfe

.gitignore

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@@ -176,3 +176,6 @@ poetry.toml 
pyrightconfig.json



# End of https://www.toptal.com/developers/gitignore/api/python



out/

output/

run_gsas2_neutron.sh

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CIF=Si.cif

INSTPRM=NOMAD_2021A_sixbanks_Shifter_Si_640e.instprm

XYE=NOMAD_Si.gsa



TEST_DIR=${PWD}/tests/data



#IMAGE=savannah.ornl.gov/asrp/gsas2_refinement@sha256:b0c351a9b9624e12dba5653a84c4c84e5246ee9e807228635eb0e89da67eb11c

IMAGE=asrp-gsas2-refinement



docker build -t ${IMAGE} .



docker run \

    -v ${TEST_DIR}/${CIF}:/refinement/input.cif \

    -v ${TEST_DIR}/${XYE}:/refinement/input.gsa \

    -v ${TEST_DIR}/${INSTPRM}:/refinement/input.instprm \

    -v ${PWD}/output:/app/portal \

    ${IMAGE} \

        pixi run python -m gsas2_refinement.gsas2_refinement \

        --cif-filenames /refinement/input.cif \

        --cif-filenames /refinement/input.cif /refinement/input.cif \

        --gsas-filename /refinement/input.gsa \

        --instrument-params-filename /refinement/input.instprm \

        --bank-ids 5 \

        --xmin 500.0 \

        --xmax 15000.0 \

        --refine-scale-off \

        --scale-factor 1. \

        --num-cycles 0

run_gsas2_xray.sh

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CIF=177063_P2_R-3m_NaNiFeMn111O2_CollCode177063.cif

INSTPRM=Aeris_Si_Exported_03062025.instprm

XYE=GSAS_Sim_NaNiFeMnO2_111.xye



TEST_DIR=${PWD}/tests/data



#IMAGE=savannah.ornl.gov/asrp/gsas2_refinement@sha256:b0c351a9b9624e12dba5653a84c4c84e5246ee9e807228635eb0e89da67eb11c

IMAGE=asrp-gsas2-refinement



docker build -t ${IMAGE} .



docker run \

    -v ${TEST_DIR}/${CIF}:/refinement/input.cif \

    -v ${TEST_DIR}/${XYE}:/refinement/input.xye \

    -v ${TEST_DIR}/${INSTPRM}:/refinement/input.instprm \

    -v ${PWD}/output:/app/portal \

    ${IMAGE} \

        pixi run python -m gsas2_refinement.gsas2_refinement \

        --cif-filenames /refinement/input.cif \

        --cif-filenames /refinement/input.cif /refinement/input.cif \

        --gsas-filename /refinement/input.xye \

        --instrument-params-filename /refinement/input.instprm \

        --bank-ids 0 \

        --xmin 30.0 \

        --xmax 110.0 \

        --refine-scale-off \

        --scale-factor 20. \

        --num-cycles 0