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Type checking #277

Merged
merged 49 commits into from
Jul 3, 2023
Merged

Type checking #277

merged 49 commits into from
Jul 3, 2023

Commits on Jan 15, 2023

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Commits on Jan 16, 2023

  1. Make autodE compatible with Windows and change parallel process handl…

    …ing (duartegroup#202)
    
    * make autode compatible with windows: replace multiprocessing with joblib and loky
    
    * remove comment autode/utils.py
    
    * check total memory in utils
    
    * use loky for parallel processing
    
    * loky context is used for better handling of parallelisation
    
    * fixes for timeout wrapper in POSIX
    
    * use class instances instead of class attributes for Config
    
    * pass parent Config state into child processes
    
    * keep default timeout wrapper, also add new wrapper
    
    * separate parallelisation scheme for windows, restore default for linux/mac
    
    * fix test_config_in_worker_proc for posix
    
    * codecov on windows
    
    * add tests for config copy
    
    * change config implementation for updating in worker process
    
    * add context manager for temporary config, minor fix in experimental timeout for windows
    
    * add tests for context manager
    
    * use bash for installing xtb in CI runner
    
    * add tests for cleanup after timeout
    
    * exclude setup.py from codecov
    
    * make config picklable and easily readable
    
    * add test and minor fixes
    
    * move xtb install script to .github/scripts
    
    * use temporary_config for test_utils.py
    
    * update changelog and contributor list
    
    * resolve conflicts with v1.4.0
    
    Co-authored-by: Tom Young <39765193+t-young31@users.noreply.github.com>
    shoubhikraj and t-young31 authored Jan 16, 2023
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Commits on Jan 22, 2023

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Commits on Jan 24, 2023

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Commits on Jan 29, 2023

  1. NEB refactoring

    t-young31 committed Jan 29, 2023
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  2. Fix units for div mul

    t-young31 committed Jan 29, 2023
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  3. Update changelog

    t-young31 committed Jan 29, 2023
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  4. Simplify and add comment

    t-young31 committed Jan 29, 2023
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  6. broken [skip actions]

    t-young31 committed Jan 29, 2023
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Commits on Jan 30, 2023

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Commits on Jan 31, 2023

  1. Fix tests

    t-young31 committed Jan 31, 2023
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Commits on Feb 26, 2023

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  2. Add to gitignore

    t-young31 committed Feb 26, 2023
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Commits on Mar 4, 2023

  1. PR suggestions

    t-young31 committed Mar 4, 2023
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  2. init

    t-young31 committed Mar 4, 2023
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  3. more type checking

    t-young31 committed Mar 4, 2023
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  4. -

    t-young31 committed Mar 4, 2023
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Commits on Mar 12, 2023

  1. -

    t-young31 committed Mar 12, 2023
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Commits on Mar 26, 2023

  1. -

    t-young31 committed Mar 26, 2023
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Commits on Apr 12, 2023

  1. -

    t-young31 committed Apr 12, 2023
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Commits on Apr 15, 2023

  1. More typing

    t-young31 committed Apr 15, 2023
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Commits on Apr 23, 2023

  1. More type checking

    t-young31 committed Apr 23, 2023
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Commits on May 30, 2023

  1. more types

    t-young31 committed May 30, 2023
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Commits on May 31, 2023

  1. More typing

    t-young31 committed May 31, 2023
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Commits on Jun 1, 2023

  1. More typing

    t-young31 committed Jun 1, 2023
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  2. Final fix

    t-young31 committed Jun 1, 2023
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Commits on Jun 3, 2023

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  2. Fix some tests

    t-young31 committed Jun 3, 2023
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Commits on Jun 6, 2023

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  2. Fix some tests

    t-young31 committed Jun 6, 2023
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Commits on Jun 7, 2023

  1. Fix tests

    t-young31 committed Jun 7, 2023
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  3. Copy paste error

    t-young31 committed Jun 7, 2023
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  4. Default python maybe

    t-young31 committed Jun 7, 2023
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  5. Use any python3

    t-young31 committed Jun 7, 2023
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Commits on Jun 8, 2023

  1. Fix tests

    t-young31 committed Jun 8, 2023
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Commits on Jun 9, 2023

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Commits on Jun 10, 2023

  1. Add some tests

    t-young31 committed Jun 10, 2023
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  2. Few more tests

    t-young31 committed Jun 10, 2023
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Commits on Jun 25, 2023

  1. PR comments

    t-young31 committed Jun 25, 2023
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Commits on Jun 26, 2023

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Commits on Jul 1, 2023

  1. PR review comments

    t-young31 committed Jul 1, 2023
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  2. Add test

    t-young31 committed Jul 1, 2023
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  4. -

    t-young31 committed Jul 1, 2023
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Commits on Jul 3, 2023

  1. PR changes

    t-young31 committed Jul 3, 2023
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