icsd-queryer

A python module to query data from the ICSD using a Selenium WebDriver.

Requires Chromium and ChromeDriver. On a Mac,

brew tap homebrew/cask
brew cask install chromedriver

Tested on ChromeDriver 2.29. Compatible with ICSD Version 4.2.0 (build 20190513-1424) - Data Release 2019.1

pip install -e .

Testing

Store previously crawled files in icsd-queryer/expected. Then run,

nosetests tests/*  --with-coverage    --cover-package .  --nocapture

One of the tests randomly picks up expected files and compared them with newly obtained data.

Change from previous versions

New keys in meta_data.json

• ICSD_version

The version of ICSD during the crawling

• queryer_version

The version of ICSD-queryer

• doi

DOI for the original literature

• abstract

Abstract of the original literature

• theoretical_calculation
• data_quality
• experimental_PDF_number
• is_structure_prototype
• cell_constants_without_sd
• calculated_PDF_number
• modulated_structure
• only_cell_and_structure_type
• temperature_factors_available

Abolished key

• misfit_layer # could not find the corresponding field

Conflicting keys

Following keys can have different values compared to the previous crawling.

• PDF_number # because of a bug
• reference_2 # current ICSD seems to abolish multiple references
• reference_3
• R_value # if unavailable, previous version returns "", while this version returns None.A