Merge pull request #47 from SSCHAcode/line_minimization

Line minimization

Author: mesonepigreco

.github/workflows/python-testsuite.yml

@@ -15,7 +15,7 @@ jobs:
     runs-on: ubuntu-latest
     strategy:
       matrix:
-        python-version: [2.7, 3.8]
+        python-version: [3.8]
 
     steps:
     - uses: actions/checkout@v2
@@ -40,7 +40,7 @@ jobs:
         sudo apt-get update
         sudo apt-get install git gfortran libblas-dev liblapack-dev
         git clone https://github.com/mesonepigreco/CellConstructor.git
-        cd cellconstructor
+        cd CellConstructor
         python setup.py install --user
         cd ..
         

Examples/ClusterConnectionExample/connect_to_marconi.py

@@ -1,5 +1,5 @@
 # -*- coding: utf-8 -*-
-
+from __future__ import print_function
 """
 This example uses the marconi cluster
 to submit a force and energy calculation of a subset of 10 configurations
@@ -57,8 +57,8 @@
 module load fftw"""
 
 
-print "Sending the ensemble for the calculation."
+print("Sending the ensemble for the calculation.")
 cluster.compute_ensemble(ens, calc)
 
 ens.save_bin(".")
-print "Ensemble saved."
+print("Ensemble saved.")

Modules/Calculator.py

@@ -1,4 +1,3 @@
-from __future__ import print_function
 # -*- coding: utf-8 -*-
 import cellconstructor as CC
 import cellconstructor.Methods