Details of an anaconda environment is provided in the repository with the required dependencies for this package.
conda env create -f environment.yml
This creates and environment callled 'resultsanalysis' which can be loaded using:
conda activate resultsanalysis
### Install dependencies ###
Before installing this module please make sure that the required modules listed previously are installed in the current python environment. Before cloning the dependent repositories please change up a directory and follow install instructions to install in this environment.
For the SSIP phasetransfer module please compile a jar with dependencies as detailed in the repository documentation.
### Using pip to install module ###
To install in your environment using pip run:
pip install .
This installs it in your current python environment.
* Writing tests
* Code review
* Other guidelines
### Expected usage ###
This module contains methods for the running of FGIP, similarity and VLE calculations for solvent mixtures at specified temperatures.
The calculation process can be run through the use of an XML data format.
For the specification of this format please see the Phase Calculator schema on the [Hunter Group website](http://www-hunter.ch.cam.ac.uk/schema).
The CLI has been implemented to enable operation in two modes:
1) Run calculations from input XML.
This uses the
2) Generate input XML for default solvents.
This uses the
See the help arguments for more information about the options.
#### Example calculations ####
The
The csv file of solvent information is in
Default solvent names for inclusion in the CSV file can be found by running:
python -m phasecalculator #ADD method- new subprocessor.
### Documentation ###
Documentation can be rendered using sphinx.
cd docs
make html
The rendered HTML can then be found in the build sub folder.
In progress: display of this documentation in a project wiki.
### Contribution guidelines ###
This code has been released under the AGPLv3 license.
If you find any bugs please file an issue ticket.
Submission of pull requests for open issues or improvements are welcomed.
### Who do I talk to? ###
### Who do I talk to? ###
Mark Driver created this repository as a summary of work completed during his PhD.
