CI with coverage

.gitignore

@@ -1,3 +1,4 @@
+tags
 __pycache__/
 pwscf.save/
 .cache/

.travis.yml

@@ -0,0 +1,24 @@
+sudo: true
+
+language: python
+
+python: 3.7
+
+cache:
+    - pip
+
+before_install:
+    - sudo apt update
+    - sudo apt install -y quantum-espresso
+    - pip install codecov pytest pytest-cov
+    - wget http://folk.uio.no/anjohan/lmp
+    - chmod u+x lmp
+    - pip install -r requirements.txt
+
+script:
+    - cd tests
+    - PWSCF_COMMAND=pw.x lmp=../lmp pytest --cov=../
+    - coverage xml
+
+after_success:
+    - codecov

README.md

@@ -1,11 +1,13 @@
+[![Build Status](https://travis-ci.org/anjohan/flare.svg?branch=master)](https://travis-ci.org/anjohan/flare) [![codecov](https://codecov.io/gh/anjohan/flare/branch/master/graph/badge.svg)](https://codecov.io/gh/anjohan/flare)
+
 # FLARE: Fast Learning of Atomistic Rare Events
 
 FLARE is an open-source Python package for creating fast and accurate atomistic potentials. Documentation of the code is in progress, and can be accessed here: https://flare.readthedocs.io/
 
 
 ## Prerequisites
 1. To train a potential on the fly, you'll need to have a working installation of Quantum ESPRESSO on your machine. The instructions for installation can be found here: https://www.quantum-espresso.org/
-2. Our kernels and environment objects require the Python package numba. If you're using Anaconda, you can get it with the command "conda install numba".
+2. Our kernels and environment objects require the Python package numba. If you're using Anaconda, you can get it with the command `conda install numba`.
 3. In order for unit testing to work:<br/>
    a. set an environment variable called "PWSCF_COMMAND" to point to your pw.x Quantum ESPRESSO binary.<br/>
    b. ensure you have the pytest python package installed.

requirements.txt

@@ -0,0 +1,4 @@
+numpy
+scipy
+memory_profiler
+numba

tests/test_mgp.py

@@ -120,7 +120,7 @@ def test_parse_header():
     lammps_calculator.write_text(data_file_name, data_text)
 
     # create lammps input
-    style_string = 'mff' #TODO: change the name of lammps
+    style_string = 'mgp' #TODO: change the name of lammps
     coeff_string = '* * {} 47 53 yes yes'.format(lammps_location)
     lammps_executable = '$lmp'
     dump_file_name = 'tmp.dump'