Installation

Requirements

Installation using pip

surface-pd is a Python 3 package and the stable version can be installed via pip.

$ pip install ***

Installation from source code

The package can also be built from surface-pd GitHub by git clone and setup:

$ git clone git@github.com:urban-group/surface-pd.git
$ cd surface-pd
$ pip install --user .

Additional requirements

Note

In order to use the enumeration functionalities provided in this package, the enum.x and makestr.x must be in the path.

You can run the following several lines of code to compile the enumlib source code in your terminal.

$ git clone  --branch v2.0.4 --recursive https://github.com/msg-byu/enumlib.git
$ cd enumlib/symlib/src && make F90=gfortran
$ cd enumlib/src && make F90=gfortran
$ cd enumlib/src && F90=gfortran make enum.x
$ cd enumlib/src && F90=gfortran make makestr.x

After the compilation, you should add these two executable files (enum.x and makestr.x) to your global path .

$ cp enumlib/src/*.x "your_global_path"

To check whether the enumeration utilities are available:

$ which enum.x makestr.x

The paths to these two files should be located.

Installation test

After installation, you should be able to see three scripts, they are:

$ surface-enumeration.py
$ surface-pd-plot.py
$ discharge_pd_gene.py

To check whether the surface-pd package is successfully installed, you can try if the following command can be executed:

$ surface-enumeration.py -h

The user-friendly command-line interfaces with help and usage messages should be automatically generated. Something like:

$  surface-enumeration.py -h
usage: surface-enumeration.py [-h] [--max-structures MAX_STRUCTURES] [--generate-poscar] json_file_path
This code will enumerate the input slab model with user defined target
species and composition. The input slab structure should be as small as
possible because the unit cell of the slab will also be enumerated, and it
will increase the number of possibilities that the enumeration can have.
For the detailed algorithm behind the enumeration, please see the
following references below.
(1) Morgan, W. S.; Hart, G. L. W.; Forcade, R. W.
Computational Materials Science 2017, 136, 144–149.
https://doi.org/10.1016/j.commatsci.2017.04.015.
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