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Version 1.2 [PLEASE DO NOT MERGE YET] #120

Merged
merged 260 commits into from
Nov 2, 2023
Merged

Version 1.2 [PLEASE DO NOT MERGE YET] #120

merged 260 commits into from
Nov 2, 2023
This pull request is big! We’re only showing the most recent 250 commits.

Commits on Aug 4, 2023

  1. changed comment character

    jspaezp committed Aug 4, 2023
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  5. yet more debug printing info

    jspaezp committed Aug 4, 2023
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  6. added not to branching

    jspaezp committed Aug 4, 2023
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Commits on Aug 6, 2023

  1. refactoring of diann convert

    jspaezp committed Aug 6, 2023
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  3. added speclib to schema

    jspaezp committed Aug 6, 2023
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  6. added debug info to versions

    jspaezp committed Aug 6, 2023
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  8. fixed dumb error

    jspaezp committed Aug 6, 2023
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Commits on Aug 7, 2023

  1. stuff

    jspaezp committed Aug 7, 2023
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Commits on Aug 9, 2023

  1. major speedup

    jspaezp committed Aug 9, 2023
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Commits on Aug 10, 2023

  1. further optimization

    jspaezp committed Aug 10, 2023
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Commits on Aug 11, 2023

  1. changed paths to vals

    jspaezp committed Aug 11, 2023
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  2. typo fix

    jspaezp committed Aug 11, 2023
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Commits on Aug 12, 2023

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  2. added a bit of debug logging

    jspaezp committed Aug 12, 2023
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  4. Further speedup of diann conversion, prevent staging of un-needed fil…

    …es and fixed mass calc
    
    Experimental/feature/bruker data
    jspaezp committed Aug 12, 2023
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Commits on Aug 17, 2023

  1. Experimental/bruker report (#2)

    * added report info
    * split decompression step
    * Included ms1 TIC/BPC
    * added new data to report channel
    * added convert_dotd to the schema
    * fixed bug where passed mass accuracies were bypassed
    * code formatting
    jspaezp committed Aug 17, 2023
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  4. minor fix on nf-core linting

    jspaezp committed Aug 17, 2023
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Commits on Aug 23, 2023

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Commits on Aug 27, 2023

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Commits on Aug 31, 2023

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Commits on Sep 1, 2023

  1. whitespace related linting

    jspaezp committed Sep 1, 2023
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  2. prettier autofix of quotes

    jspaezp committed Sep 1, 2023
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  4. Merge branch 'nf-core-template-merge-2.9' of https://github.com/nf-co…

    …re/quantms into dev
    
    # Conflicts:
    #	.github/workflows/awsfulltest.yml
    #	.github/workflows/awstest.yml
    #	CHANGELOG.md
    #	CITATIONS.md
    #	README.md
    #	bin/check_samplesheet.py
    #	conf/base.config
    #	conf/igenomes.config
    #	docs/usage.md
    #	lib/WorkflowMain.groovy
    #	lib/WorkflowQuantms.groovy
    #	modules/local/samplesheet_check.nf
    #	nextflow.config
    #	nextflow_schema.json
    #	workflows/quantms.nf
    ypriverol committed Sep 1, 2023
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  5. Merge branch 'TEMPLATE' of https://github.com/nf-core/quantms into me…

    …rging-template-update
    jpfeuffer committed Sep 1, 2023
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  6. lint and config fixes

    jpfeuffer committed Sep 1, 2023
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  7. fix revert of manifest

    jpfeuffer committed Sep 1, 2023
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  8. fix lint errors

    jpfeuffer committed Sep 1, 2023
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  9. more lint

    jpfeuffer committed Sep 1, 2023
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  10. add back profiles

    jpfeuffer committed Sep 1, 2023
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  11. fix input file regexes

    jpfeuffer committed Sep 1, 2023
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  12. fix some lint warnings

    jpfeuffer committed Sep 1, 2023
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  13. Merge pull request #108 from jpfeuffer/merging-template-update

    Merging template update 2.9
    ypriverol committed Sep 1, 2023
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  14. Merge pull request #109 from jpfeuffer/merging-template-update

    fix some lint warnings
    jpfeuffer committed Sep 1, 2023
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  15. Use path

    jpfeuffer committed Sep 1, 2023
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  17. always index

    jpfeuffer committed Sep 1, 2023
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Commits on Sep 2, 2023

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Commits on Sep 3, 2023

  1. Experimental/bruker agg metrics (#3)

    * more report info
    * bugfix on variable replacement
    * bugfix, unavailable variable
    * added debug info
    jspaezp committed Sep 3, 2023
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  3. updated example of cli run

    jspaezp committed Sep 3, 2023
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Commits on Sep 4, 2023

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Commits on Sep 6, 2023

  1. Update main.nf

    update sdrf-pipelines-0.0.23
    ypriverol committed Sep 6, 2023
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  2. Update main.nf

    ypriverol committed Sep 6, 2023
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  3. Update main.nf

    Dynamic versions captured
    ypriverol committed Sep 6, 2023
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  4. Update main.nf

    ypriverol committed Sep 6, 2023
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  7. Merge pull request #111 from nf-core/sdrf-pipelines-0.0.23

    Update main.nf
    jpfeuffer committed Sep 6, 2023
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  9. lint

    jpfeuffer committed Sep 6, 2023
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  10. Merge pull request #105 from nf-core/feature/sage

    [FEATURE] Add sage as a means for identification in DDA
    ypriverol committed Sep 6, 2023
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Commits on Sep 7, 2023

  1. Fixing bug bigbio#278

    Fixing bug bigbio#278
    ypriverol committed Sep 7, 2023
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  2. fix errors with Sage

    ypriverol committed Sep 7, 2023
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  3. Update main.nf

    ypriverol committed Sep 7, 2023
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  4. Update main.nf

    ypriverol committed Sep 7, 2023
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  5. Merge pull request #279 from bigbio/sage-bug-fixing

    Fixing multiple bugs of sage quantms
    ypriverol committed Sep 7, 2023
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Commits on Sep 10, 2023

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  2. Merge branch 'feature/bruker_data' of github.com:TalusBio/quantms int…

    …o feature/bruker_data
    jspaezp committed Sep 10, 2023
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Commits on Sep 15, 2023

  1. Merge branch 'dev' of https://github.com/bigbio/quantms into dev

    # Conflicts:
    #	.github/workflows/awsfulltest.yml
    #	.github/workflows/awstest.yml
    #	CITATIONS.md
    #	README.md
    #	bin/check_samplesheet.py
    #	conf/base.config
    #	lib/WorkflowMain.groovy
    #	lib/WorkflowQuantms.groovy
    #	modules/local/samplesheet_check.nf
    #	nextflow.config
    #	nextflow_schema.json
    #	workflows/quantms.nf
    ypriverol committed Sep 15, 2023
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  3. fix small typo

    ypriverol committed Sep 15, 2023
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  5. updated pmultiqc version

    jspaezp committed Sep 15, 2023
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Commits on Sep 16, 2023

  1. included the QCPlot

    ypriverol committed Sep 16, 2023
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  3. msstats change.

    ypriverol committed Sep 16, 2023
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Commits on Sep 18, 2023

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  2. Merge pull request #284 from ypriverol/dev

    sdrf-pipelines version 0.0.24 and parameters for msstats tmt
    ypriverol committed Sep 18, 2023
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Commits on Sep 19, 2023

  1. Maintainance/finish integration with bigbio (#5)

    * changed files to paths in final diann analysis
    * updated decompression to support zip
    * added exception when the decompressed file already matches the required pattern
    jspaezp committed Sep 19, 2023
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Commits on Sep 25, 2023

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  2. pmultiqc 0.0.20 -> 0.0.21

    ypriverol committed Sep 25, 2023
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  4. - disable read idxml in pmultiqc

    - remove PTXQC from workflow
    ypriverol committed Sep 25, 2023
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  7. Merge pull request #289 from ypriverol/dev

    update some process to openms dev
    ypriverol committed Sep 25, 2023
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  14. Merge pull request #292 from ypriverol/dev

    id transfer threshold update
    ypriverol committed Sep 25, 2023
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Commits on Sep 27, 2023

  1. updating percolator

    ypriverol committed Sep 27, 2023
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  3. updating percolator

    ypriverol committed Sep 27, 2023
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  4. Merge pull request #293 from ypriverol/dev

    updating percolator for testing
    ypriverol committed Sep 27, 2023
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  9. Update dev.config

    ypriverol committed Sep 27, 2023
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  10. Update dev.config

    ypriverol committed Sep 27, 2023
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  11. update dev.config

    ypriverol committed Sep 27, 2023
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  12. update dev.config

    ypriverol committed Sep 27, 2023
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Commits on Sep 28, 2023

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  2. padding spaces

    ypriverol committed Sep 28, 2023
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  3. padding spaces

    ypriverol committed Sep 28, 2023
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  4. padding spaces

    ypriverol committed Sep 28, 2023
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  5. padding spaces

    ypriverol committed Sep 28, 2023
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  6. padding spaces

    ypriverol committed Sep 28, 2023
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  7. padding spaces

    ypriverol committed Sep 28, 2023
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  8. padding spaces

    ypriverol committed Sep 28, 2023
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  11. Merge branch 'nf-core-template-merge-2.10' of https://github.com/nf-c…

    …ore/quantms into dev
    
    # Conflicts:
    #	CITATIONS.md
    #	README.md
    #	docs/output.md
    #	docs/usage.md
    #	main.nf
    #	modules.json
    #	modules/nf-core/fastqc/main.nf
    #	nextflow_schema.json
    ypriverol committed Sep 28, 2023
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  15. Merge pull request #294 from ypriverol/dev

    updating nextflow.config
    ypriverol committed Sep 28, 2023
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  16. review suggestions

    jspaezp committed Sep 28, 2023
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  17. Update modules/local/dotd_to_mqc/main.nf

    Co-authored-by: Yasset Perez-Riverol <ypriverol@gmail.com>
    jspaezp and ypriverol committed Sep 28, 2023
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  18. Update modules/local/decompress_dotd/main.nf

    Co-authored-by: Yasset Perez-Riverol <ypriverol@gmail.com>
    jspaezp and ypriverol committed Sep 28, 2023
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Commits on Sep 29, 2023

  1. Merge pull request #275 from TalusBio/feature/bruker_data

    Feature/bruker data
    ypriverol committed Sep 29, 2023
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  2. fix small bug in decompress

    ypriverol committed Sep 29, 2023
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  3. fix small bug in decompress

    ypriverol committed Sep 29, 2023
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  4. fix small bug in decompress

    ypriverol committed Sep 29, 2023
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  5. Merge pull request #295 from ypriverol/dev

    First iteration of bug fixing in Bruker support
    ypriverol committed Sep 29, 2023
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Commits on Sep 30, 2023

  1. pmultiqc 0.21 -> 0.22

    ypriverol committed Sep 30, 2023
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  2. Merge pull request #297 from ypriverol/dev

    pmultiqc 0.21 -> 0.22
    ypriverol committed Sep 30, 2023
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Commits on Oct 2, 2023

  1. Merge pull request #3 from bigbio/dev

    dev
    daichengxin committed Oct 2, 2023
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Commits on Oct 5, 2023

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Commits on Oct 6, 2023

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Commits on Oct 9, 2023

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  3. Update modules/local/openms/proteomicslfq/main.nf

    Co-authored-by: Julianus Pfeuffer <julianus.pfeuffer@pfizer.com>
    ypriverol and jpfeuffer committed Oct 9, 2023
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Commits on Oct 11, 2023

  1. Update filters nextflow.config

    based on comment bigbio#301 (comment) and the corresponding benchamrks I have updated the filters and parameters for LFQ
    ypriverol committed Oct 11, 2023
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Commits on Oct 12, 2023

  1. Merge pull request #300 from ypriverol/dev

    major refactoring of PLFQ to a probabilistic approach
    ypriverol committed Oct 12, 2023
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Commits on Oct 13, 2023

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  2. Merge pull request #302 from ypriverol/dev

    error fixed docker hub diann
    ypriverol committed Oct 13, 2023
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Commits on Oct 14, 2023

  1. changes in the CHANGELOG.md

    ypriverol committed Oct 14, 2023
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  2. change percolator

    ypriverol committed Oct 14, 2023
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Commits on Oct 15, 2023

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Commits on Oct 16, 2023

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Commits on Oct 18, 2023

  1. Merge pull request #4 from bigbio/dev

    u
    daichengxin committed Oct 18, 2023
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  3. set mass_acc_automatic

    daichengxin committed Oct 18, 2023
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  4. Update workflows/dia.nf

    Co-authored-by: Julianus Pfeuffer <julianus.pfeuffer@pfizer.com>
    daichengxin and jpfeuffer committed Oct 18, 2023
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  5. Merge pull request #306 from daichengxin/dev

    Add warning info and set mass accurancy automatic for DIA when Dalton input(Don't merge)
    ypriverol committed Oct 18, 2023
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  6. fixed bugs

    daichengxin committed Oct 18, 2023
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  7. Update dia.nf

    daichengxin committed Oct 18, 2023
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  8. Merge pull request #307 from daichengxin/dev

    fixed errors
    ypriverol committed Oct 18, 2023
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  9. Merge pull request #118 from bigbio/dev

    Major PR for version 1.2 of quantms
    jpfeuffer committed Oct 18, 2023
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Commits on Oct 19, 2023

  1. Update diann_convert.py

    daichengxin committed Oct 19, 2023
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  2. Update diann_convert.py

    daichengxin committed Oct 19, 2023
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Commits on Oct 21, 2023

  1. Merge pull request #121 from daichengxin/dev

    Update diann_convert.py
    ypriverol committed Oct 21, 2023
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  3. commeting dev containers

    ypriverol committed Oct 21, 2023
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  4. Merge pull request #308 from ypriverol/dev

    Release of Openms 3.1.0
    ypriverol committed Oct 21, 2023
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  5. Merge pull request #122 from bigbio/dev

    update openms 3.1.0
    ypriverol committed Oct 21, 2023
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Commits on Oct 23, 2023

  1. commeting dev containers

    ypriverol committed Oct 23, 2023
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  3. Merge pull request #124 from bigbio/dev

    minor changes
    ypriverol committed Oct 23, 2023
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  5. Merge branch 'feature/bruker_data' of github.com:TalusBio/quantms int…

    …o feature/bruker_data
    jspaezp committed Oct 23, 2023
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  6. updated decompression

    jspaezp committed Oct 23, 2023
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Commits on Oct 24, 2023

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  2. Merge pull request #312 from TalusBio/feature/bruker_data

    Fallback version reporting of zip
    ypriverol committed Oct 24, 2023
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  3. added retention

    jspaezp committed Oct 24, 2023
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Commits on Oct 25, 2023

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Commits on Oct 27, 2023

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  2. Update mzml_statistics.py

    daichengxin committed Oct 27, 2023
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  3. Merge pull request #5 from bigbio/dev

    dev
    daichengxin committed Oct 27, 2023
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  4. Merge pull request #313 from TalusBio/feature/retain_final_speclib

    Feature/retain final speclib
    ypriverol committed Oct 27, 2023
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  5. Merge pull request #314 from daichengxin/dev

    update dda and bruker report
    ypriverol committed Oct 27, 2023
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  6. Merge pull request #1 from bigbio/dev

    small changes.
    ypriverol committed Oct 27, 2023
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  7. Update main.nf

    ypriverol committed Oct 27, 2023
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  8. Update main.nf

    ypriverol committed Oct 27, 2023
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  9. Update modules/local/openms/thirdparty/searchenginemsgf/main.nf

    Co-authored-by: Julianus Pfeuffer <julianus.pfeuffer@pfizer.com>
    ypriverol and jpfeuffer committed Oct 27, 2023
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  10. Modify Luciphor2 module.

    ypriverol committed Oct 27, 2023
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  11. Merge pull request #316 from ypriverol/dev

    Error fix in msgf+ module.
    ypriverol committed Oct 27, 2023
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Commits on Oct 30, 2023

  1. Update CHANGELOG.md

    daichengxin committed Oct 30, 2023
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  2. improving doc

    daichengxin committed Oct 30, 2023
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  3. Merge branch 'dev' into dev

    ypriverol committed Oct 30, 2023
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  4. Merge pull request #319 from daichengxin/dev

    Improving doc
    ypriverol committed Oct 30, 2023
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  6. fixed

    daichengxin committed Oct 30, 2023
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  7. Delete test.py

    daichengxin committed Oct 30, 2023
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  8. del

    daichengxin committed Oct 30, 2023
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  9. Merge branch 'dev' into dev

    ypriverol committed Oct 30, 2023
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  10. Merge pull request #321 from daichengxin/dev

    standardize spectrum identifier for bruker data
    ypriverol committed Oct 30, 2023
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Commits on Oct 31, 2023

  1. Merge pull request #125 from bigbio/dev

    Multiple changes before the release.
    ypriverol committed Oct 31, 2023
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Commits on Nov 1, 2023

  1. Update README.md

    Co-authored-by: Fabian Egli <fabianegli@users.noreply.github.com>
    ypriverol and fabianegli committed Nov 1, 2023
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  2. Update README.md

    Co-authored-by: Fabian Egli <fabianegli@users.noreply.github.com>
    ypriverol and fabianegli committed Nov 1, 2023
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  3. Update workflows/dia.nf

    Co-authored-by: Fabian Egli <fabianegli@users.noreply.github.com>
    ypriverol and fabianegli committed Nov 1, 2023
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  4. Update workflows/dia.nf

    Co-authored-by: Fabian Egli <fabianegli@users.noreply.github.com>
    ypriverol and fabianegli committed Nov 1, 2023
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  5. Update workflows/dia.nf

    Co-authored-by: Fabian Egli <fabianegli@users.noreply.github.com>
    ypriverol and fabianegli committed Nov 1, 2023
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  6. Merge pull request #126 from fabianegli/changes-from-review-of-pr120

    use https instead of http for shields.io resources
    ypriverol committed Nov 1, 2023
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  7. match index type before assignment

    Otherwise MyPy raises an error.
    fabianegli committed Nov 1, 2023
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  9. Merge pull request #127 from fabianegli/mypy-found-issue-fixes

    Mypy found issue fixes
    ypriverol committed Nov 1, 2023
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  11. Update bin/diann_convert.py

    Co-authored-by: Fabian Egli <fabianegli@users.noreply.github.com>
    ypriverol and fabianegli committed Nov 1, 2023
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  12. remove unused code

    fabianegli committed Nov 1, 2023
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  13. promote DiannDirectory to a full class

    As it is, there is too much logic in this class for it to be a dataclass.
    fabianegli committed Nov 1, 2023
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  14. remove unused argument and simplify function

    The only_first argument was never used in any function call in the script. It is also very easy to get the whole list of files matching a glob, if necessary.
    fabianegli committed Nov 1, 2023
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  18. do not repeatedly zip

    fabianegli committed Nov 1, 2023
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  21. format with black

    fabianegli committed Nov 1, 2023
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  22. extract the diann version as a property

    and make validate_diann_version a method
    fabianegli committed Nov 1, 2023
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  24. Merge pull request #128 from fabianegli/more-fixes-for-type-annotations

    More fixes for type annotations
    ypriverol committed Nov 1, 2023
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Commits on Nov 2, 2023

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  4. Merge pull request #131 from fabianegli/release-preparation

    set release date and release version
    ypriverol committed Nov 2, 2023
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