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