Commit d4d7e248 authored by McDonnell, Marshall's avatar McDonnell, Marshall
Browse files

working on the scale factor + run_gsas2.sh

parent 6dcb2322

.dockerignore

+1 −0
Original line number Diff line number Diff line 
Dockerfile

*.sh

tests/data/run_gsas2.sh→run_gsas2.sh

+10 −7
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@@ -2,13 +2,17 @@ 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 ${PWD}/${CIF}:/refinement/input.cif \

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

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

    -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 \
@@ -19,7 +23,6 @@ docker run \ 
        --bank-ids 0 \

        --xmin 30.0 \

        --xmax 110.0 \

        --refine-scale-on \

        --scale-factor 2.\



        --refine-scale-off \

        --scale-factor 20. \

        --num-cycles 0

src/gsas2_refinement/run_gsas2_fit.py

+6 −3
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@@ -25,10 +25,13 @@ def print_stats(gpx: G2sc.G2Project): 
            print(f"{phase_name} - {hist_name}: scale = {scale_val}, refine = {refine_flag}")





    # for phase in gpx.phases():

    #     for hist in phase['Histograms']:

    #         scale = phase['Histograms'][hist]['Scale']

    #         print(f"Phase Scale: {scale}")



    for phase in gpx.phases():

        for hist in phase['Histograms']:

            scale = phase['Histograms'][hist]['Scale']

            print(f"Phase Scale: {scale}")

        print(f"Phase Scale (HAPvalue): {phase.HAPvalue(param='Scale')}")



    print("")