Code

Resolving Issues #929 and #930#932

Code

Merged

munrojm merged 61 commits intomaterialsproject:mainmaterialsproject/emmet:mainfrom rdguha1995:mainrdguha1995/emmet:mainCopy head branch name to clipboardFeb 7, 2024

+52-18

Commits

Commits on Aug 11, 2023

• Adding qc_tasks and calculation.py

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Commits on Aug 18, 2023

• big_commit for implementing the drone fucntionality of atomate(qchem) in emmet

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• Merge branch 'materialsproject:main' into main

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Commits on Aug 23, 2023

• ran pre-commit locally and some minor changes

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• Merge branch 'main' of github.com:rdguha1995/emmet

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Commits on Oct 6, 2023

• writing_unit_tests_for_sp_and_opt

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• ran pre-commit on test files

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• corrected Union type error

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• added numpy custom validators

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• Merge remote-tracking branch 'upstream/main'

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• datetime import problem

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• allowing arbitrary types

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• further tests

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• further tests

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Commits on Oct 7, 2023

• change in io file convention

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Commits on Oct 11, 2023

• Merge remote-tracking branch 'upstream/main'

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• checking qcinput

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• checking qcinput

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• Incorporating all the pydantic 2 changes

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• changes in lot, task_type, calc_type

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Commits on Oct 12, 2023

• removing circular dependency

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• calc_doc issue

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Commits on Oct 13, 2023

• Make more fields optional in accordance with pydantic 2

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• Corrected the Input Doc problems

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• CalcInput smx attribute issue

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• correcting input to qcinput and qcoutput

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• changes in the Optimization test doc for inputs

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• molecule -> initial_molecule

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• changes to the sp valid task_schema

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• test_output breakdowns

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• test_output breakdowns OutputDoc

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Commits on Oct 14, 2023

• test_output breakdowns OutputDoc

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• test_output breakdowns OutputDoc

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• test_output breakdowns OutputDoc

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• test_output breakdowns OutputDoc

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• test_output breakdowns OutputDoc

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Commits on Oct 19, 2023

• Changes to the TaskDoc

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• Changes to the TaskDoc np.array

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• Changes to the conftest

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• Changes to the conftest arrays

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• Changes to the conftest arrays

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• Changes to test code

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• Changes to test code

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• Changes to test code

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• Changes to test code

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• Changes to test code

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• Changes to test code

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• Changes to test code

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• Changes to test code

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• Changes to test code

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• Changes to test code

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Commits on Dec 11, 2023

• Merge branch 'materialsproject:main' into main

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Commits on Dec 13, 2023

• fixing bug where solvent field was being accessed as a dict

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• forgot pre-commit

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• Changed the default args for initial_molecule and optimized_molecule to be Molecule not dict

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Commits on Dec 14, 2023

• deleted the superfluous FW files

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Commits on Dec 21, 2023

• making the TaskDoc.from_directory functionality for generalized to handle qchem calculaion directories not generated through atomate

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Commits on Jan 9, 2024

• Merge branch 'main' into main

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Commits on Feb 6, 2024

• resolved the bugs with enthalpy, entropy and parsing frequencies

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• Merge branch 'main' into main

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• Merge remote-tracking branch 'upstream/main'

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