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Adding ENVIRON namelists#703

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sudarshanv01 wants to merge 28 commits intoaiidateam:mainaiidateam/aiida-quantumespresso:mainfrom sudarshanv01:developsudarshanv01/aiida-quantumespresso:developCopy head branch name to clipboard

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Commits on Jun 5, 2021

• Added boundary and electrostatic namelists for ENVIRON

  

  Sudarshan

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• Added example environ calculation for testing purposes

  

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Commits on Jul 11, 2021

• Merge branch 'aiidateam:develop' into develop

  sudarshanv01

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• Added test for generating Environ namelist

  

  Sudarshan

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• Added some documentation about how to run Environ and some enabled parsing of the potential shift

  

  Sudarshan

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Commits on Jul 15, 2021

• Fixed typo in parsing of Environ

  

  Sudarshan

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Commits on Jul 22, 2021

• Merge branch 'develop' into develop

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Commits on Jul 23, 2021

• Added tests to pw parser and calculation and added log to exception of parser

  

  Sudarshan

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• Merge branch 'develop' of git+ssh://github.com/sudarshanv01/aiida-quantumespresso into develop

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• Merge branch 'develop' of git+ssh://github.com/sudarshanv01/aiida-quantumespresso into develop

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• Merge branch 'develop' of git+ssh://github.com/sudarshanv01/aiida-quantumespresso into develop

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Commits on Aug 7, 2021

• Merge branch 'develop' of github.com:sudarshanv01/aiida-quantumespresso into develop

  

  Sudarshan Vijay

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• Make environ tests work in both calculations and parser

  

  Sudarshan Vijay

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• Changes from pre-commit to Environ test

  

  Sudarshan Vijay

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• Changes from pre-commit to Environ test

  

  Sudarshan Vijay

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Commits on Nov 21, 2021

• Added parser test, calculation files for Environ

  

  Sudarshan Vijay

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• Added parser test, calculation files for Environ

  

  Sudarshan Vijay

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• Added parser test, calculation files for Environ

  

  Sudarshan Vijay

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Commits on Nov 22, 2021

• Run environ calculation parser only if it is an environ calculation.

  

  Sudarshan Vijay

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• Merge environ namelists test into one

  

  Sudarshan Vijay

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• Fixed is_environ tag

  

  Sudarshan Vijay

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Commits on Nov 23, 2021

• Update docs/source/user_guide/get_started/examples/pw_tutorial.rst

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  sudarshanv01

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• Update tests/conftest.py

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• Update tests/conftest.py

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• Update tests/parsers/test_pw.py

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• Update tests/calculations/test_pw.py

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• Update tests/parsers/test_pw.py

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  sudarshanv01

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• Removed Pt structure from conftest

  

  Sudarshan Vijay

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