Merge branch 'master' into fix_pk

psi4 · Sep 27, 2018 · 5668cce · 5668cce
2 parents db4c94e + 287272b
commit 5668cce
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Showing 3 changed files with 11 additions and 7 deletions.
diff --git a/appveyor.yml b/appveyor.yml
@@ -74,11 +74,11 @@ test_script:
   #
   # Failling tests:
   #     ci-property
-  #     fsapt-terms sapt-dft1 sapt1 tu5-sapt
+  #     sapt-dft1 sapt1 tu5-sapt
   #     pywrap-db1
   #
   - ctest --build-config %CONFIGURATION%
-          --exclude-regex "^(cbs-delta-energy|cbs-xtpl-gradient|dfmp2-ecp|fnocc2|mp2-module|scf5|psimrcc-sp1|pywrap-all|pywrap-cbs1|ci-property|fsapt-terms|pywrap-db1|sapt-dft1|sapt1|tu5-sapt)$"
+          --exclude-regex "^(cbs-delta-energy|cbs-xtpl-gradient|dfmp2-ecp|fnocc2|mp2-module|scf5|psimrcc-sp1|pywrap-all|pywrap-cbs1|ci-property|pywrap-db1|sapt-dft1|sapt1|tu5-sapt)$"
           --label-regex quick
           --output-on-failure
           --parallel %NUMBER_OF_PROCESSORS%
@@ -87,7 +87,7 @@ after_test:
   # Run failling tests, but their results are ignored
   # TODO fix the tests
   - ctest --build-config %CONFIGURATION%
-          --tests-regex "^(ci-property|fsapt-terms|pywrap-db1|sapt-dft1|sapt1|tu5-sapt)$"
+          --tests-regex "^(ci-property|pywrap-db1|sapt-dft1|sapt1|tu5-sapt)$"
           --output-on-failure
           --parallel %NUMBER_OF_PROCESSORS% & exit 0
   - python %INSTALL_FOLDER%\bin\psi4 --test & exit 0

diff --git a/tests/fsapt-allterms/input.dat b/tests/fsapt-allterms/input.dat
@@ -73,15 +73,17 @@ for key in keys:  #TEST
     compare_values(Eref[key], Epsi[key], 6, key)  #TEST
 
 import os                                                             #TEST
+import sys
+import subprocess
 
-os.chdir('fsapt/')                                                    #TEST
+os.chdir('fsapt')                                                     #TEST
 with open('fA.dat', 'w') as fA:                                       #TEST
     fA.write("Methyl1_A 1 2 7 8\n")                                   #TEST
     fA.write("Methyl2_A 3 4 5 6")                                     #TEST
 with open('fB.dat', 'w') as fB:                                       #TEST 
     fB.write("Peptide_B  9 10 11 16 26\n")                            #TEST
     fB.write("T-Butyl_B  12 13 14 15 17 18 19 20 21 22 23 24 25")     #TEST
-os.system('../fsapt.py')                                              #TEST
+subprocess.run([sys.executable, os.path.join('..', 'fsapt.py')], check=True) #TEST
 
 refInteractions = {
 "Methyl1_A Peptide_B": {"fEelst":  0.463, "fEexch":  0.000, "fEindAB": -0.010, 

diff --git a/tests/fsapt-terms/input.dat b/tests/fsapt-terms/input.dat
@@ -55,11 +55,13 @@ for key in keys:  #TEST
     compare_values(Eref[key], Epsi[key], 6, key)  #TEST
 
 import os
+import sys
+import subprocess
 
-os.chdir('fsapt/')
+os.chdir('fsapt')
 with open('fA.dat', 'w') as fA: fA.write("MethylA 1 2 3 4 5")
 with open('fB.dat', 'w') as fB: fB.write("MethylB 6 7 8 9 10")
-os.system('../fsapt.py')
+subprocess.run([sys.executable, os.path.join('..', 'fsapt.py')], check=True)
 
 fEnergies = {}
 fkeys = ['fEelst', 'fEexch', 'fEindAB', 'fEindBA', 'fEdisp', 'fEtot']    #TEST