Phonon, data_rscan, rscan.phonon, out_rscan.csv, errors_rscan.txt The names for the output file and the error log will be generated automatically as out_DataFolder_DataFiles.csv and errors_DataFolder_DataFiles.txt, but you can specify their names in the batch job file if you want to, as follows:įormat, DataFolder, DataFiles, Output, ErrorLogĪn example of a job for reading rscan.phonon files, in a folder called data_rscan, and writing the output to out_rscan.csv, and the errors to errors_rscan.txt, would be: Each job starts by the format to read (castep, cif or phonon), followed by the name of the data folder, and the name of the data files, separated by commas: Inside this file, you have to write the jobs to execute, one per line. The first time running CrystalReader, it will create an empty batch jobs file, called CrystalReader_JOBS.txt.
To execute CrystalReader, open a terminal and write: Inside your data folder there should be several nested subfolders containing your data files the folder structure should look like this: On GitHub, clic on 'Code', 'Download ZIP', and extract.Ĭopy the data folder(s) that you want to analyze inside this /CrystalReader folder.
Crystalviewer software install#
In case you want to use venv, you can run:Īnd install Pandas in the virtual environment:įirst download the source code, as you prefer: The use of a virtual environment such as venv is recommended, but not required skip this part if you have no experience with virtual environments. Pip install -user pandas Optional: Using a Virtual Environment RequirementsĬrystalReader runs in Python 3.X with Pandas to install Pandas, run on your terminal: CrystalReader is a program to automate the reading and extraction of information from *.castep, *.cif and *.phonon files, built with the premise of reliability and ease of reuse through an easy to read code structure, with the potential to be repurposed to process any type of text-based data files.
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