Python k point convergence tester using Quantum Espresso #58
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Creation of new branch (andrewsalij) and subfolder (andrewsalij) for rewote incorporating k-point convergence
Dependencies added to documentation, both in README and their licenses have been reproduced in the folder andrewsalij/Licenses
Classes for convergence testing constructed--functionality to be added later
Construction of k point arrays from scalar that may be iterated arbitrarily over some axis. Certain values may be forced (e.g., in 2D materials). Outline of input/output code, no real functionality there yet.
PWInputs can run with QEJob driver. Tests kept outside repository to keep file sizes manageable and to avoid reproducing pseudopotentials
K point convergence MVP working (K points [8,8,8 for -.001 Ry for Si2). Dependency added via pydantic (MIT) for deep dictionary updating
make_report_figure() works for KPointConvergenceTester
calculations for Os4Ru MoS2_2D Graphene_2D Some minor bugfixes for report figure also docs for full test suite
Additional information for method doctstrings
also: docs: remove extraneous imports and licenses not used
Final test runs for k point convergence have passed .
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Functionality has been added to run and to converge SCF calculations with respect to k point grids in Quantum Espresso.
Main logic is to create a KPointConvergenceTester object (see andrewsalij.convergence_trakcer) which then creates a number of QEJob (see andrewsalij.io) objects that run SCF calculations in nested subdirectories, which are outside this repository.
See andrewsalij/ConvergenceTracker.md for details including those on Python dependencies.
Unit tests for input/output of Quantum Espresso files as well as the construction of convergence testers have been performed in andrewsalij/Tests.
Integration tests for convergence on a variety of materials (see andrewsalij/ConvergenceTracker.md) have also been performed.