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Commits on Jun 5, 2019

• Merge pull request #62 from bennybp/master

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  dgasmith

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Commits on May 8, 2019

• Update description of basis data and map

  bennybp

  committed
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Commits on May 7, 2019

• Update PR with suggested edits

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Commits on May 3, 2019

• Clean up basis set schema

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  bennybp

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Commits on Apr 23, 2019

• Added CCSD quantities to the QCSchema following MP2 as an example (#61)

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  sjrl

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  dgasmith

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Commits on Feb 25, 2019

• qcschema_input and qcschema_molecule updating (#60)

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  loriab

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  dgasmith

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Commits on Dec 14, 2018

• clarify frag ordering, req'd prov fields, user guidance (#57)

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  loriab

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  dgasmith

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Commits on Oct 24, 2018

• Merge pull request #53 from loriab/patch-5

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  dgasmith

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Commits on Oct 23, 2018

• Update molecule.py

  loriab

  authored
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Commits on Oct 19, 2018

• Merge pull request #44 from loriab/psimolext

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  dgasmith

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Commits on Oct 17, 2018

• expand Molecule schema contents

  loriab

  committed
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• psi: initial Psi4 Mol extensions

  loriab

  committed
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• Merge pull request #51 from JonathonMisiewicz/patch-1

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  dgasmith

  authored
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• Update examples.rst

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  JonathonMisiewicz

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• Update examples.rst

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  JonathonMisiewicz

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Commits on Oct 16, 2018

• Update README.md

  dgasmith

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Commits on Jun 5, 2018

• Merge pull request #49 from dgasmith/v1_release

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  bennybp

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Commits on May 24, 2018

• Missed more qc_schema -> qc_schema_input fields

  dgasmith

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• V1: Addresses name comments

  dgasmith

  committed
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Commits on May 22, 2018

• Adds schema version structure and testing

  dgasmith

  committed
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• Renames schema to qc_schema_*

  dgasmith

  committed
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Commits on May 21, 2018

• Docs: Tech Specs -> Tech Discussion to reduce confusion

  dgasmith

  committed
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• Changed schema_name to lowercase 'qc_schema' to properly reflect the style conventions

  dgasmith

  committed
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• Moves unimplemented features to a clear folder

  dgasmith

  committed
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• Moves qc_schema -> qcschema to be slightly more pythonic

  dgasmith

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Commits on May 14, 2018

• add_stylesheet is needed over html_context

  dgasmith

  committed
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• Edits conf for CSS RTD builds

  dgasmith

  committed
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• Adds several examples

  dgasmith

  committed
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• DOC: Refactors property writing and adds calcinfo

  dgasmith

  committed
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• Better python practice in the doc helpers

  dgasmith

  committed
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• Docs moves towards a small module

  dgasmith

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Commits on May 10, 2018

• Adds a return_energy field

  dgasmith

  committed
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Commits on May 9, 2018

• Merge pull request #48 from dgasmith/conn

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  bennybp

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Commits on May 8, 2018

• Merge pull request #46 from loriab/version_simplifying

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  dgasmith

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Commits on May 4, 2018

• Adds molecular connectivity to the schema

  dgasmith

  committed
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