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Added the capability of loading a single test case for AMBER #71

Merged
merged 29 commits into from
Oct 16, 2022
Merged

Added the capability of loading a single test case for AMBER #71

merged 29 commits into from
Oct 16, 2022

Commits on Sep 24, 2022

  1. added new test files and single file load capabil

    @DrDomenicoMarson
    DrDomenicoMarson committed Sep 24, 2022
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  2. removed .out not compressed file

    @DrDomenicoMarson
    DrDomenicoMarson committed Sep 24, 2022
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Commits on Sep 25, 2022

  1. created the load_testfile function

    @DrDomenicoMarson
    DrDomenicoMarson committed Sep 25, 2022
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  2. fixed to comply to sphinx

    @DrDomenicoMarson
    DrDomenicoMarson committed Sep 25, 2022
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Commits on Sep 27, 2022

  1. compressed

    @DrDomenicoMarson
    DrDomenicoMarson committed Sep 27, 2022
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  2. Merge branch 'master' into add-amber-mbar-none-non-finished

    @orbeckst
    orbeckst authored Sep 27, 2022
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Commits on Sep 28, 2022

  1. Merge branch 'master' into add-amber-mbar-none-non-finished

    @orbeckst
    orbeckst authored Sep 28, 2022
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  2. load_testfile now is compliant with the directives

    @DrDomenicoMarson
    DrDomenicoMarson committed Sep 28, 2022
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  3. Merge branch 'add-amber-mbar-none-non-finished' of github.com:DrDomen… 

    …icoMarson/alchemtestDM into add-amber-mbar-none-non-finished
    @DrDomenicoMarson
    DrDomenicoMarson committed Sep 28, 2022
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  4. fixed a bug in retriving file name

    @DrDomenicoMarson
    DrDomenicoMarson committed Sep 28, 2022
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  5. reintroduced invalidfiles

    @DrDomenicoMarson
    DrDomenicoMarson committed Sep 28, 2022
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  6. updated the docs

    @DrDomenicoMarson
    DrDomenicoMarson committed Sep 28, 2022
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  7. Update src/alchemtest/amber/access.py 

    Co-authored-by: Oliver Beckstein <[email protected]>
    @DrDomenicoMarson @orbeckst
    DrDomenicoMarson and orbeckst authored Sep 28, 2022
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  8. Update src/alchemtest/amber/testfiles/descr.rst 

    Co-authored-by: Oliver Beckstein <[email protected]>
    @DrDomenicoMarson @orbeckst
    DrDomenicoMarson and orbeckst authored Sep 28, 2022
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Commits on Sep 29, 2022

  1. load_invalidfiles now load files from testfiles

    @DrDomenicoMarson
    DrDomenicoMarson committed Sep 29, 2022
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  2. issue a DeprecationWarning in load_invalidfiles

    @DrDomenicoMarson
    DrDomenicoMarson committed Sep 29, 2022
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  3. edited docstring of load_testfiles

    @DrDomenicoMarson
    DrDomenicoMarson committed Sep 29, 2022
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  4. made the filename extraction more robust

    @DrDomenicoMarson
    DrDomenicoMarson committed Sep 29, 2022
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  5. fixed the tests for the new function

    @DrDomenicoMarson
    DrDomenicoMarson committed Sep 29, 2022
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  6. fixed load_invalidfiles to pass the tests

    @DrDomenicoMarson
    DrDomenicoMarson committed Sep 29, 2022
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Commits on Oct 1, 2022

  1. Merge branch 'master' into add-amber-mbar-none-non-finished

    @xiki-tempula
    xiki-tempula authored Oct 1, 2022
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  2. got rid of (glob, join, dirname) using Path

    @DrDomenicoMarson
    DrDomenicoMarson committed Oct 1, 2022
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  3. got rid of listdir

    @DrDomenicoMarson
    DrDomenicoMarson committed Oct 1, 2022
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  4. Merge branch 'add-amber-mbar-none-non-finished' of github.com:DrDomen… 

    …icoMarson/alchemtestDM into add-amber-mbar-none-non-finished
    @DrDomenicoMarson
    DrDomenicoMarson committed Oct 1, 2022
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  5. removed a debugging print

    @DrDomenicoMarson
    DrDomenicoMarson committed Oct 1, 2022
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Commits on Oct 2, 2022

  1. added 'out' and 'tar' as possible suffixes

    @DrDomenicoMarson
    DrDomenicoMarson committed Oct 2, 2022
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Commits on Oct 9, 2022

  1. Merge branch 'master' into add-amber-mbar-none-non-finished

    @orbeckst
    orbeckst authored Oct 9, 2022
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Commits on Oct 12, 2022

  1. removed auto key generation

    @DrDomenicoMarson
    DrDomenicoMarson committed Oct 12, 2022
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Commits on Oct 16, 2022

  1. changed extension

    @DrDomenicoMarson
    DrDomenicoMarson committed Oct 16, 2022
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