quacc – The Quantum Accelerator
Summary Added Added a new defect EMT workflow (@rwexler) Added new defect utilities (@rwexler) Added a custom Q-Chem calculator with Custodian support. (@samblau) Added Q-chem core recipes. (@samblau) Added the ability to pass option run_kwargs to the .run() method of the ASE optimizers. Changed Adj...
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ftzenodo:oai:zenodo.org:8307161 2023-10-01T03:58:44+02:00 quacc – The Quantum Accelerator Rosen, Andrew 2023-09-01 https://zenodo.org/record/8307161 https://doi.org/10.5281/zenodo.8307161 unknown https://github.com/Quantum-Accelerators/quacc/tree/v0.2.3 doi:10.5281/zenodo.7720998 https://zenodo.org/record/8307161 https://doi.org/10.5281/zenodo.8307161 oai:zenodo.org:8307161 info:eu-repo/semantics/openAccess info:eu-repo/semantics/other software 2023 ftzenodo https://doi.org/10.5281/zenodo.830716110.5281/zenodo.7720998 2023-09-05T23:00:52Z Summary Added Added a new defect EMT workflow (@rwexler) Added new defect utilities (@rwexler) Added a custom Q-Chem calculator with Custodian support. (@samblau) Added Q-chem core recipes. (@samblau) Added the ability to pass option run_kwargs to the .run() method of the ASE optimizers. Changed Adjusted how the WORKFLOW_SETTINGS global variable modifies the workflow engine decorators on-the-fly Renamed quacc.util to quacc.utils Refactored and standardized the NewtonNet recipes to match the other recipes Fixed The WORKFLOW_ENGINE setting can now be set dynamically, as expected. History Bump quacc version for dev version by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/766 quacc.util --> quacc.utils by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/767 Fix ORCA automatic detection of mpirun in PATH by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/776 Add "atoms" keys to multi-step VASP schemas by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/777 Update type hints for recipes by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/780 Clarify type hints and naming conventions by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/786 Update parsl intro docs by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/788 Cleaner handling of multi-job keys by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/790 Add support for a Q-Chem calculator and recipes (Part 1) by @samblau in https://github.com/Quantum-Accelerators/quacc/pull/393 format code with black, prettier and isort by @deepsource-autofix in https://github.com/Quantum-Accelerators/quacc/pull/792 Refactor and standardize kwargs in NewtonNet recipes by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/775 Adding Defect Generation and Processing Capabilities by @rwexler in https://github.com/Quantum-Accelerators/quacc/pull/586 Clean up docstrings by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/794 Finish ... Software Orca Zenodo |
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Summary Added Added a new defect EMT workflow (@rwexler) Added new defect utilities (@rwexler) Added a custom Q-Chem calculator with Custodian support. (@samblau) Added Q-chem core recipes. (@samblau) Added the ability to pass option run_kwargs to the .run() method of the ASE optimizers. Changed Adjusted how the WORKFLOW_SETTINGS global variable modifies the workflow engine decorators on-the-fly Renamed quacc.util to quacc.utils Refactored and standardized the NewtonNet recipes to match the other recipes Fixed The WORKFLOW_ENGINE setting can now be set dynamically, as expected. History Bump quacc version for dev version by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/766 quacc.util --> quacc.utils by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/767 Fix ORCA automatic detection of mpirun in PATH by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/776 Add "atoms" keys to multi-step VASP schemas by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/777 Update type hints for recipes by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/780 Clarify type hints and naming conventions by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/786 Update parsl intro docs by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/788 Cleaner handling of multi-job keys by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/790 Add support for a Q-Chem calculator and recipes (Part 1) by @samblau in https://github.com/Quantum-Accelerators/quacc/pull/393 format code with black, prettier and isort by @deepsource-autofix in https://github.com/Quantum-Accelerators/quacc/pull/792 Refactor and standardize kwargs in NewtonNet recipes by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/775 Adding Defect Generation and Processing Capabilities by @rwexler in https://github.com/Quantum-Accelerators/quacc/pull/586 Clean up docstrings by @arosen93 in https://github.com/Quantum-Accelerators/quacc/pull/794 Finish ... |
format |
Software |
author |
Rosen, Andrew |
spellingShingle |
Rosen, Andrew quacc – The Quantum Accelerator |
author_facet |
Rosen, Andrew |
author_sort |
Rosen, Andrew |
title |
quacc – The Quantum Accelerator |
title_short |
quacc – The Quantum Accelerator |
title_full |
quacc – The Quantum Accelerator |
title_fullStr |
quacc – The Quantum Accelerator |
title_full_unstemmed |
quacc – The Quantum Accelerator |
title_sort |
quacc – the quantum accelerator |
publishDate |
2023 |
url |
https://zenodo.org/record/8307161 https://doi.org/10.5281/zenodo.8307161 |
genre |
Orca |
genre_facet |
Orca |
op_relation |
https://github.com/Quantum-Accelerators/quacc/tree/v0.2.3 doi:10.5281/zenodo.7720998 https://zenodo.org/record/8307161 https://doi.org/10.5281/zenodo.8307161 oai:zenodo.org:8307161 |
op_rights |
info:eu-repo/semantics/openAccess |
op_doi |
https://doi.org/10.5281/zenodo.830716110.5281/zenodo.7720998 |
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1778531852882018304 |