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PD Software Tests

PD Software Tests#

Here we are posting the powder diffraction manual tests that we have been performing to make sure the data processing software is producing consistent result as the updating of the underlying software and architecture.

Aug-2025#

NOMAD#

Testing Date: 08/26/2025

Tested Routines: AutoRed, LiveRed & some utils

  • LiveRed

    Configured on bl1b-analysis2.sns.gov

    CONDA_ENV = 'mantid-dev' is given in the livereduction script to select the version of Mantid to use.

    Items checked,

    • systemctl --user status livereduce_zyp.service

    • Check log file at /SNS/NOM/shared/log_files/livereduce.log if any errors.

    • Check the live reduction cache file.

  • AutoCalib

    Embedded in the autoreduction workflow, creating the input file for running calibration.

    A monitor service is configured on bl1b-analysis2.sns.gov to detect any changes for the calibration file (/SNS/NOM/shared/CALIBRATION/cal_config.json). If changes detected, calibration will be started.

    Items Checked,

    • Slack message sent.

    • Calibration file under /SNS/NOM/shared/autoreduce/calibration.

  • Absorption pre-calculation

    The abs_pre_calc routine

    Local MTS virtual environment is used, /SNS/NOM/shared/Dev/mantid_total_scattering.

    See the bottom of the script /SNS/software/bin/abs_pre_calc.

    Items Checked,

    • Run the routine interactively.

    • Check the absorption cache file at /SNS/NOM/shared/autoreduce/abs_ms_alt.

  • AutoRed

    Dummy sample information auto populated

    When error occurs, Slack message is sent to the nomad-monitor channel in the ORNL Neutron Sciences workspace.

    Items checked,

    • Run on monitor

    • Check monitor plots

    • Check IPTS autoreduce directory

  • MantidTotalScattering

    Items Checked,

    • Run the routine interactively.

  • pystog_cli

    Items Checked,

    • Run the routine interactively.

  • ADDIE

    Items Checked,

    • addie

    • addie –qa

    • addie –dev

    • addie_nom

POWGEN#

Testing Date: 08/26/2025

Tested Routines: AutoRed, LiveRed & some utils

  • AutoRed

    Checked Items,

    • Monitor, e.g., errors?

    • Check monitor plots

  • Calibration

    Embedded in the autoreduction workflow, creating the input file for running calibration.

    A monitor service is configured on bl11a-analysis2.sns.gov to detect any changes for the calibration file (/SNS/PG3/shared/CALIBRATION/cal_config.json). If changes detected, calibration will be started.

    Checked Items,

    • Calibration file under /SNS/PG3/shared/CALIBRATION

  • LiveRed

    A monitor is configured on

    Cronjob configured on bl11a-livereduce.sns.gov to monitor failures. If error occurs, Slack message is sent to the powgen-monitor channel in the ORNL Neutron Sciences workspace and the LiveRed service will be restarted.

    Checked Items,

    • Check monitor plots

June-2025#

POWGEN#

Testing date: 06/30/2025

Tested version: Mantid (6.12.0) \(\Leftrightarrow\) Mantid (6.12.20250624.0926)

Tested items: Auto reduction (IPTS-36029, run number: 60456), manual reduction (with the configuration file located at /SNS/PG3/IPTS-36029/shared/autoreduce/caching/snspowderreduction.xml on ORNL Analysis)

Status

Notes

AutoRed - Manual

✔

Manually run the auto reduction locally

ManualRed - w/ AbsCorr

✔

See the XML file mentioned above

ManualRed - w/o AbsCorr

✔

Load in the XML mentioned above and disable AbsCorr

Calibration

N/A

POWGEN pins an earlier version of Mantid for calibration

NOMAD#

Testing date: 06/30/2025

Tested version: Mantid (6.10.0.1) \(\Leftrightarrow\) Mantid (6.12.20250624.0926)

Tested items: Auto reduction (IPTS-32855, run number: 203287), manual reduction (with the input file located at /SNS/NOM/IPTS-32855/shared/autoreduce/single_bank/Input on ORNL Analysis)

Status

Notes

AutoRed - Manual

✔

Manually run the auto reduction locally

ManualRed - w/ Caching

✔

See the mentioned XML file above. Run with mts

ManualRed - w/o Caching

✔

Load in the XML mentioned above and add in the "ReCaching": true entry. Run with mts

Calibration

✔

-

HB-2A (POWDER)#

Testing date: 06/30/2025

Tested version: Tested version: Mantid (6.12.0) \(\Leftrightarrow\) Mantid (6.12.20250624.0926)

Tested items: Auto reduction (IPTS-33944, run number: HB2A_exp1043_scan0063), manual reduction (see the input here)

Status

Notes

AutoRed - Manual

✔

Manually run the auto reduction locally

ManualRed

✔

Launch Mantid Workbench and refer to the inputs above

HB-2C (WAND\(^2\))#

Testing date: 06/30/2025

Tested version: Tested version: Mantid (6.12.0) \(\Leftrightarrow\) Mantid (6.12.20250624.0926)

Tested items: Auto reduction (IPTS-34142, run number: 1606639), manual reduction (use the script located at /HFIR/HB2C/shared/WANDscripts/pd_testing/HB2C_filter_parallel_06302025.py on ORNL Analysis)

Status

Notes

AutoRed - Manual

✔

Manually run the auto reduction locally

ManualRed

✔

Run the script mentioned above with mantidpython and mantidpythonnightly
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