Pdielec

Latest version: v8.2.0

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4.0.1

Modified preader to work in parallel under Windows
Changed the complex optical dielectric to real if the imaginary components are 0
Changed the README to give much better information about Windows 10 installations
Modified the shebang on the preader and pdielec commands so that Windows recognises them
Modified the checkcsv command so that it ignores the number of processors

4.0.0

Mie scattering
Excel spread sheet writing completed
Added an 'experiment' program for testing parts of the code without having to do an abinitio calculation.

3.0.1

Added degeneracy checking
Added improved checking of output files, so that small changes due to numpy/mkl choice are ignored
Parallel version of PDielec and preader

3.0.0

Fixed a bug in the way born charges were read in by the Crystal interface.
Added a Phonopy interface (only the VASP driver in Phonopy has been tested)
Added an internal table of masses to PDielec so that a consistent set of masses is used across all QM/MM programs

2.0.1

Fixed a small error in the logic for printing to csv using -csv_ext
Modified the reading of Crystal14 ouput so that the NOECKART flag in the output file is now ignored and overriden by the PDielec -noeckart flag
Added a -threshold command which allows the user to be more selective as to which modes are included in the absorption calculation

2.0

Updated the code to be compatible with both Python 2 and Python 3
In the process of modifying all the print statement, prettified the output
Added a -h -help to print out the usage information
Added a -debug keyword to cut down on some of the output
Added a -csv_ext name flag. Output is sent to 3 files instead of one
name_command.csv, name_frequencies.csv and name_spectrum.csv
Added tests to check if any file name given on the command line actually exists or not
Propagated the debug state to any reader
Moved the creation of the Plotter object to early in the code
Used plotter methods print3x3 and printReals to perform printing of arrrays

The command.sh files in the Examples directories have all been modified so that they use the "python" command, not python2 or python3. These files also all command line parameters to be passed to the executing PDielec command. This means that
command.sh -plot absorption
will run the example command and a plot of the results will be created.

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