Oximachine
WebSource code for aiida_lsmo.calcfunctions.oxidation_state. # -*- coding: utf-8 -*-"""CalcFunction to compute the oxidation states of metals using oximachine""" from aiida.engine import calcfunction from aiida.orm import Dict import oximachinerunner OXIMACHINE_RUNNER = oximachinerunner.OximachineRunner (modelname = 'mof') WebWelcome to oximachine_featurizer’s documentation!¶ oximachine_featurizer can be used to featurize MOFs (using matminer featurizers) and parse the CSD and Materials Project. Technical details about the featurization and case studies are discussed in our preprint
Oximachine
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WebFind many great new & used options and get the best deals for Tide Power + Ultra Oxi Liquid Laundry Detergent 94 Loads 146 fl oz Stain Fighter at the best online prices at eBay! Free shipping for many products! WebFeb 23, 2024 · conda create -n test_oximachine_runner python=3.7 -y. Then activate with conda activate test_oximachine_runner. Latest stable release pip install oximachinerunner. Note that the installation requires significant (>500 MB) storage space since the ensembles use k-nearest neighbors models.
WebAug 4, 2024 · deps: use new oximachine_featurizer ; adding macos go github actions ; fix typo in gh actions ; removed widget ; 1.1.0 December 15, 2024 Features. returning more information , closes #10; Miscellaneous. add md5 of model to repr ; added 3.8 to test matrix ; added more tests, closes ... Weboximachinerunner Installation On macOS you need to run brew install libomp first to enable multithreading for the XGBoost library. Ideally, you install everything in a clean environment, e.g., using conda conda create -n test_oximachine_runner python=3.7 -y Then activate …
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WebApr 30, 2024 · Project description oximachine_featurizer Mine oxidation states for structures from the (MOF) subset of the CSD and calculate features for them. Runscripts are automatically installed for the most important steps. Some of these runscripts contain …
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