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move atomicrex interface development to contrib #65

Merged
merged 59 commits into from Mar 1, 2021
Merged

move atomicrex interface development to contrib #65

merged 59 commits into from Mar 1, 2021

Commits on Feb 4, 2021

  1. move atomicrex interface development to contrib

    @Leimeroth
    Leimeroth committed Feb 4, 2021
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Commits on Feb 5, 2021

  1. Improvements for hdf

    @Leimeroth
    Leimeroth committed Feb 5, 2021
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  2. find correct executable

    @Leimeroth
    Leimeroth committed Feb 5, 2021
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  3. Try structures

    @jan-janssen
    jan-janssen committed Feb 5, 2021
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  4. small fix

    @jan-janssen
    jan-janssen committed Feb 5, 2021
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  5. more fixes

    @jan-janssen
    jan-janssen committed Feb 5, 2021
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Commits on Feb 8, 2021

  1. Merge pull request #67 from jan-janssen/atomicrex 

    Atomicrex - hdf5 fixes
    @Leimeroth
    Leimeroth committed Feb 8, 2021
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  2. fix parsing structure properties

    @Leimeroth
    Leimeroth committed Feb 8, 2021
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  3. Try to fix to_hdf() and from_hdf()

    @jan-janssen
    jan-janssen committed Feb 8, 2021
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  4. Add super init

    @jan-janssen
    jan-janssen committed Feb 8, 2021
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  5. Update potential_factory.py

    @jan-janssen
    jan-janssen committed Feb 8, 2021
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  6. More fixes

    @jan-janssen
    jan-janssen committed Feb 8, 2021
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  7. Merge pull request #72 from pyiron/atomicrex_jan

    @Leimeroth
    Leimeroth committed Feb 8, 2021
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Commits on Feb 9, 2021

  1. fix parsing fit properties broken by previous merge

    @Leimeroth
    Leimeroth committed Feb 9, 2021
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  2. Merge pull request #74 from pyiron/master 

    Update
    @jan-janssen
    jan-janssen committed Feb 9, 2021
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Commits on Feb 10, 2021

  1. Fix non modal

    @jan-janssen
    jan-janssen committed Feb 10, 2021
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  2. Update atomicrex_job.py

    @jan-janssen
    jan-janssen committed Feb 10, 2021
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  3. Correctly pass init lists to potential subclasses

    @pmrv
    pmrv committed Feb 10, 2021
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  4. Merge pull request #77 from pyiron/potential_init 

    Hotfix: Correct potential init for atomicrex
    @jan-janssen
    jan-janssen committed Feb 10, 2021
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Commits on Feb 11, 2021

  1. Merge pull request #76 from pyiron/non_modal 

    Atomicrex fix non modal mode
    @Leimeroth
    Leimeroth committed Feb 11, 2021
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  2. Merge pull request #75 from pyiron/atomicrex_jan 

    Merge master into atomicrex branch
    @Leimeroth
    Leimeroth committed Feb 11, 2021
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  3. Merge branch 'atomicrex' of github.com:pyiron/pyiron_contrib into ato… 

    …micrex
    @Leimeroth
    Leimeroth committed Feb 11, 2021
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  4. Document fit properties

    @Leimeroth
    Leimeroth committed Feb 11, 2021
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  5. Document utility functions

    @Leimeroth
    Leimeroth committed Feb 11, 2021
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  6. Documentation atomicrex job

    @Leimeroth
    Leimeroth committed Feb 11, 2021
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  7. Documentation structure list

    @Leimeroth
    Leimeroth committed Feb 11, 2021
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  8. Documentation potential factory

    @Leimeroth
    Leimeroth committed Feb 11, 2021
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  9. Documentation output

    @Leimeroth
    Leimeroth committed Feb 11, 2021
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  10. Documentation general input

    @Leimeroth
    Leimeroth committed Feb 11, 2021
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  11. Documentation function factory

    @Leimeroth
    Leimeroth committed Feb 11, 2021
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  12. Change output parsing for new AR output

    @Leimeroth
    Leimeroth committed Feb 11, 2021
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Commits on Feb 14, 2021

  1. Output parsing fixes

    @Leimeroth
    Leimeroth committed Feb 14, 2021
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  2. fixes

    @Leimeroth
    Leimeroth committed Feb 14, 2021
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Commits on Feb 15, 2021

  1. add create_from_arrays for splines

    @Leimeroth
    Leimeroth committed Feb 15, 2021
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  2. Copying final parameter values to start vals

    @Leimeroth
    Leimeroth committed Feb 15, 2021
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  3. copying final values

    @Leimeroth
    Leimeroth committed Feb 15, 2021
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  4. function name

    @Leimeroth
    Leimeroth committed Feb 15, 2021
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Commits on Feb 16, 2021

  1. Merge pull request #80 from pyiron/SplineFunctionImprovements 

    Spline function improvements
    @Leimeroth
    Leimeroth committed Feb 16, 2021
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  2. Fix float number node parsing

    @Leimeroth
    Leimeroth committed Feb 16, 2021
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Commits on Feb 18, 2021

  1. eam pot as pd dataframe

    @Leimeroth
    Leimeroth committed Feb 18, 2021
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  2. fix

    @Leimeroth
    Leimeroth committed Feb 18, 2021
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  3. Merge branch 'ChangedOutput' into PotentialLammpsFormat

    @Leimeroth
    Leimeroth committed Feb 18, 2021
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  4. remove old f

    @Leimeroth
    Leimeroth committed Feb 18, 2021
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  5. Merge pull request #82 from pyiron/PotentialLammpsFormat 

    Potential lammps format
    @Leimeroth
    Leimeroth committed Feb 18, 2021
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  6. documentation

    @Leimeroth
    Leimeroth committed Feb 18, 2021
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Commits on Feb 22, 2021

  1. Merge pull request #83 from pyiron/ChangedOutput 

    Changed output
    @Leimeroth
    Leimeroth committed Feb 22, 2021
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  2. fixes

    @Leimeroth
    Leimeroth committed Feb 22, 2021
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Commits on Feb 23, 2021

  1. res style

    @Leimeroth
    Leimeroth committed Feb 23, 2021
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Commits on Feb 24, 2021

  1. inputlist future

    @Leimeroth
    Leimeroth committed Feb 24, 2021
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  2. Remove unnecessary classes

    @Leimeroth
    Leimeroth committed Feb 24, 2021
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  3. Merge pull request #85 from pyiron/AtomicrexReworkFactories 

    Atomicrex rework factories
    @Leimeroth
    Leimeroth committed Feb 24, 2021
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  4. remove maxeval

    @Leimeroth
    Leimeroth committed Feb 24, 2021
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  5. Remove property InputList compatibility

    @Leimeroth
    Leimeroth committed Feb 24, 2021
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  6. Inputlist args kwargs

    @Leimeroth
    Leimeroth committed Feb 24, 2021
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  7. remove unnecessary function

    @Leimeroth
    Leimeroth committed Feb 24, 2021
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Commits on Feb 26, 2021

  1. fix morse A

    @Leimeroth
    Leimeroth committed Feb 26, 2021
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  2. consistency

    @Leimeroth
    Leimeroth committed Feb 26, 2021
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  3. fix exp A

    @Leimeroth
    Leimeroth committed Feb 26, 2021
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Commits on Feb 28, 2021

  1. Merge pull request #89 from pyiron/merge 

    Merge
    @jan-janssen
    jan-janssen committed Feb 28, 2021
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