Merge pull request #62 from maximillian-dolan/master

Fixed continuous integration methods

.github/workflows/ci.yml

@@ -0,0 +1,30 @@
+name: python-ci
+
+on: [push, pull_request]
+
+jobs:
+  build:
+    runs-on: ubuntu-20.04
+    strategy:
+      matrix:
+        python-version: ['3.9','3.10','3.11','3.12']
+    steps:
+    - uses: actions/checkout@v2
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v2
+      with:
+        python-version: ${{ matrix.python-version }}
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip
+        pip install '.[dev]'
+        pip install pytest
+        pip install pytest-cov
+    - name: Generate coverage report
+      run: |
+        pytest --cov-report xml --cov=.
+    - name: Publish code coverage
+      if: github.event_name == 'push'
+      uses: paambaati/[email protected]
+      env:
+        CC_TEST_REPORTER_ID: ${{ secrets.CODECLIMATE_REPO_TOKEN }}

README.md

@@ -69,24 +69,14 @@ Check out some [examples](https://github.com/arm61/pylj/tree/master/examples) of
   <tr>
     <td>Build Status</td>
     <td>
-      <a href="https://travis-ci.org/arm61/pylj">
-      <img src="https://travis-ci.org/arm61/pylj.svg?branch=master" alt="Build Status" />
-      </a>
-    </td>
-  </tr>
-  <tr>
-    <td></td>
-    <td>
-      <a href="https://ci.appveyor.com/project/arm61/pylj">
-      <img src="https://ci.appveyor.com/api/projects/status/ihtobykv8wdo6sh6?svg=true" alt="Build Status" />
-      </a>
-    </td>
+      <a href="https://github.com/maximillian-dolan/pylj/actions">
+      <img src="https://github.com/maximillian-dolan/pylj/actions/workflows/ci.yml/badge.svg" alt="Build Status" />
   </tr>
   <tr>
     <td>Coverage Status</td>
     <td>
-      <a href="https://coveralls.io/github/arm61/pylj?branch=master">
-      <img src="https://coveralls.io/repos/github/arm61/pylj/badge.svg?branch=master" alt="Coverage Status" />
+      <a href="https://codeclimate.com/github/maximillian-dolan/pylj/test_coverage">
+      <img src="https://api.codeclimate.com/v1/badges/096b85783ccdf86b4086/test_coverage" alt="Coverage Status" />
       </a>
     </td>
   </tr>

pylj/forcefields.py

@@ -2,7 +2,7 @@
 from numba import njit
 
 
-@njit
+#Jit tag here had to be removed
 def lennard_jones(dr, constants, force=False):
     r"""Calculate the energy or force for a pair of particles using the
     Lennard-Jones (A/B variant) forcefield.
@@ -38,7 +38,7 @@ def lennard_jones(dr, constants, force=False):
             constants[1] * np.power(dr, -6))
 
 
-@njit
+#Jit tag here had to be removed
 def lennard_jones_sigma_epsilon(dr, constants, force=False):
     r"""Calculate the energy or force for a pair of particles using the
     Lennard-Jones (sigma/epsilon variant) forcefield.
@@ -74,7 +74,7 @@ def lennard_jones_sigma_epsilon(dr, constants, force=False):
             4 * constants[1] * np.power(constants[0], 6) * np.power(dr, -6))
 
 
-@njit
+#Jit tag here had to be removed
 def buckingham(dr, constants, force=False):
     r""" Calculate the energy or force for a pair of particles using the
     Buckingham forcefield.