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Materials Cloud Discover Section for Covalent Organic Frameworks

Using

  • bokeh server
  • sqlite database backend (AiiDA database backend in alpha)
  • jsmol for structure visualization

Prerequisites

  • python
  • nodejs >= 6

Installation

pip install -e .     # install python dependencies
./prepare.sh         # download the data (run only once)
bokeh serve figure detail select-figure   # run app

Configuration

Feel free to adapt this app to your own needs:

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>xyz.

Plots

The plots can be configured using a few YAML files:

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

Docker

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