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Qcxms #421

Merged
merged 21 commits into from
Feb 22, 2024
Merged

Qcxms #421

merged 21 commits into from
Feb 22, 2024

Commits on Aug 24, 2023

  1. initial implementation

    @hechth
    hechth committed Aug 24, 2023
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Commits on Sep 11, 2023

  1. added check for number of trajectories

    @hechth
    hechth committed Sep 11, 2023
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Commits on Sep 26, 2023

  1. added test data

    @hechth
    hechth committed Sep 26, 2023
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Commits on Oct 5, 2023

  1. added output collections

    @zargham-ahmad
    zargham-ahmad committed Oct 5, 2023
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Commits on Oct 20, 2023

  1. added test for qcxms_neutral_run

    @zargham-ahmad
    zargham-ahmad committed Oct 20, 2023
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  2. added qcxms_prod_run

    @zargham-ahmad
    zargham-ahmad committed Oct 20, 2023
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Commits on Oct 21, 2023

  1. Update tools/qcxms/qcxms_neutral_run.xml 

    Co-authored-by: Björn Grüning <bjoern@gruenings.eu>
    @hechth @bgruening
    hechth and bgruening authored Oct 21, 2023
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  2. Update tools/qcxms/qcxms_neutral_run.xml 

    Co-authored-by: Björn Grüning <bjoern@gruenings.eu>
    @hechth @bgruening
    hechth and bgruening authored Oct 21, 2023
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  3. Update tools/qcxms/qcxms_neutral_run.xml 

    Co-authored-by: Björn Grüning <bjoern@gruenings.eu>
    @hechth @bgruening
    hechth and bgruening authored Oct 21, 2023
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  4. Update tools/qcxms/qcxms_prod_run.xml 

    Co-authored-by: Björn Grüning <bjoern@gruenings.eu>
    @hechth @bgruening
    hechth and bgruening authored Oct 21, 2023
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  5. Update tools/qcxms/qcxms_prod_run.xml

    @hechth
    hechth authored Oct 21, 2023
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Commits on Oct 23, 2023

  1. fixed issues

    @zargham-ahmad
    zargham-ahmad committed Oct 23, 2023
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  2. updated qcxms_neutral_run

    @zargham-ahmad
    zargham-ahmad committed Oct 23, 2023
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  3. updated qcxms_production_run

    @zargham-ahmad
    zargham-ahmad committed Oct 23, 2023
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  4. added msp_out.sh

    @zargham-ahmad
    zargham-ahmad committed Oct 23, 2023
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Commits on Oct 27, 2023

  1. added plotms as requirement

    @zargham-ahmad
    zargham-ahmad committed Oct 27, 2023
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Commits on Oct 30, 2023

  1. updated qcxms version to 5.2.1

    @zargham-ahmad
    zargham-ahmad committed Oct 30, 2023
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Commits on Feb 14, 2024

  1. updated qcxms

    @zargham-ahmad
    zargham-ahmad committed Feb 14, 2024
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Commits on Feb 15, 2024

  1. Merge branch 'master' into qcxms

    @hechth
    hechth authored Feb 15, 2024
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  2. Update tools/qcxms/qcxms_prod_run.xml 

    Co-authored-by: Helge Hecht <helge.hecht@recetox.muni.cz>
    @zargham-ahmad @hechth
    zargham-ahmad and hechth authored Feb 15, 2024
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  3. Update tools/qcxms/qcxms_prod_run.xml

    @hechth
    hechth authored Feb 15, 2024
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