A utility for parsing and plotting spectra from linear response calculations
First, get the repo:
$ git clone https://github.com/awild82/lrspectrum.git
Install using setuptools:
$ python setup.py install --user
To plot, you have two options. The easier of the two uses all the default options, so it is not recommended for final figures. After installing, navigate to the directory with your log files, then
$ python -m lrspectrum <logfile> [<logfile> ...]
This allows for plotting one spectrum that was generated across one or more logfiles.
The second options is to write a basic python script and run it. All you need to do is specify the log file, generate the spectrum, and call the plot method:
import lrspectrum
logfile = 'xyz/logfile.log'
lr = lrspectrum.LRSpectrum(logfile)
lr.gen_spect()
lr.plot(show=True)
Run this file with
$ python <filename>
This is the bare bones configuration. For more customizability, see the sections below!
LRSpectrum currently supports installation after cloning the github repository. Future development aims to put it on PyPI, but is currently unavailable.
Core Dependencies:
- numpy
- matplotlib
Testing Dependencies:
- pytest
- pytest-cov
The easiest way to install all the dependencies is to run
$ pip install -r requirements.txt
Once you have all the dependencies, clone the repo:
$ git clone https://github.com/awild82/lrspectrum.git
setup.py can be run the following ways:
$ python setup.py install --user$ ./setup.py install --user$ python3 setup.py install --user$ python2 setup.py install --user
The first option should work regardless of platform, and is the recommended installation option.
The second option assumes you have a python interpreter installed at
/bin/python. The module will be installed on that interpreter.
The third and fourth options are for python 3 or 2 specific installations.
Of course, if a system-wide installation is desired, omit the --user flag from
the previous instructions.
Simply run
$ make test
or
$ python -m pytest --pyargs lrspectrum --cov-report term-missing --cov=lrspectrm
Found a bug? Please report it in the issues!
Want to add a feature or get involved in development? Great! Please see contributing.md.
lrspectrum is licensed under the MIT license. See LICENSE for more details.