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FLAPW Parameter finder app

Use this app to browse interactive visualizations of FLAPW sets generated for the atomic structure set form the Open Quantum Materials Database (OQMD). The set represents the default choice of the FLEUR input generator (Version MAX1, 2018) with close to touching Muffin-tin radii (which may or may not be resonable). Feel free to use this parameter set to choose resonable FLAPW parameters for your calculations, especially for HTC runs.

Features

  • interactive scatter plots via bokeh server
  • interactive structure visualization via jsmol
  • simple input: provide CIF/XYZ files with structures and CSV file with their properties
  • simple deployment on materialscloud.org through Docker containers
  • driven by database backend:
    1. sqlite database (default)

Getting started

Prerequisites

Installation

git clone https://github.com/JuDFTteam/FLAPW_parameter_finder.git
cd FLAPW_parameter_finder
pip install -e .     # install python dependencies
./prepare.sh         # download test data (run only once)

Running the app

bokeh serve --show figure detail select-figure   # run app

Customizing the app

Input data

  • a set of structures in data/structures
    • Allowed file extensions: cif, xyz
  • a CSV file data/properties.csv with their properties
    • has a column name whose value <name> links each row to a file in structures/<name>.<extension>.
  • adapt import_db.py accordingly and run it to create the database

Plots

The plots can be configured using a few YAML files in figure/static:

  • columns.yml: defines metadata for columns of CSV file
  • filters.yml: defines filters available in plot
  • presets.yml: defines presets for axis + filter settings

Docker deployment

pip install -e .
./prepare.sh
docker-compose build
docker-compose up
# open http://localhost:3245/cofs/select-figure