Merge branch 'master' of github.com:scemama/quantum_package

docs/Makefile

@@ -11,10 +11,13 @@ BUILDDIR      = build
 help:
 	@$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
 
-.PHONY: help Makefile
+.PHONY: help Makefile auto
+
+auto:
+	cd source ; python2 auto_generate.py
 
 # Catch-all target: route all unknown targets to Sphinx using the new
 # "make mode" option.  $(O) is meant as a shortcut for $(SPHINXOPTS).
 %: Makefile
-	cd source ; python2 auto_generate.py
 	@$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
+

docs/source/users_guide/qp_test.rst

@@ -4,14 +4,17 @@
 qp_test
 =======
 
-This command runs the consistency test of |qp|. The tests are run with the |Bats| shell testing environment.
+This command runs the consistency test of |qp|.
+The tests are run with the |Bats| shell testing environment.
+If the name of a test of its number is specified on the command line, only this
+test will be run.
 
 Usage
 -----
 
 .. code:: bash
 
-    qp_test [FLAGS] 
+    qp_test [FLAGS] [TEST]
     Flags :
       [-a]          Run all the tests
       [-v]          Verbose mode: shows the output of the runs

scripts/qp_test

@@ -5,7 +5,7 @@
 Runs all the possible tests using bats.
 
 Usage:
-  qp_test [-av]
+  qp_test [-av] [TEST]
 
 Options:
   -v    verbose output
@@ -34,6 +34,9 @@ def main(arguments):
                 number, _ = f.split('.',1)
                 l_bats.append( (int(number), os.path.join(dirname,f)) )
 
+    if arguments["TEST"]:
+       os.environ["TEST"] = arguments["TEST"]
+
     if arguments["-a"]:
         for (dirname, _, filenames) in os.walk(QP_SRC, followlinks=False) :
             if "IRPF90_temp" not in dirname:
@@ -55,12 +58,12 @@ def main(arguments):
         print ""
         if arguments["-v"]:
             p1 = subprocess.Popen(["python2", "bats_to_sh.py", bats_file], \
-                    stdout=subprocess.PIPE)
+                    stdout=subprocess.PIPE, env=os.environ)
-            p2 = subprocess.Popen(["bash"], stdin=p1.stdout)
+            p2 = subprocess.Popen(["bash"], stdin=p1.stdout, env=os.environ)
             _, _ = os.waitpid(p2.pid,0)
             _, _ = os.waitpid(p1.pid,0)
         else:
-            subprocess.check_call(["bats", bats_file])
+            subprocess.check_call(["bats", bats_file], env=os.environ)
             
 
 

src/cisd/30.cisd.bats

@@ -29,7 +29,7 @@ function run() {
 
 @test "[Cu(NH3)4]2+" {
   qp_set_mo_class cu_nh3_4_2plus.ezfio -core "[1-24]" -act "[25-45]" -del "[46-87]"
-  run  cu_nh3_4_2plus.ezfio -1862.98687225779  -1862.68821075043 
+  run  cu_nh3_4_2plus.ezfio -1862.98685486633  -1862.68819645070 
 }
 
 @test "C2H2" {
@@ -70,7 +70,7 @@ function run() {
 
 @test "CH4" {
   qp_set_mo_class ch4.ezfio -core "[1]" -act "[2-30]" -del "[31-59]"
-  run ch4.ezfio -40.2403957502264 -39.8433160343413
+  run ch4.ezfio -40.2403916878857 -39.8433229646061
 }
 
 @test "CO2" {

tests/bats/common.bats.sh

@@ -44,3 +44,14 @@ function test_exe() {
   fi
 }
 
+run_only_test() {
+  if [[ "$BATS_TEST_DESCRIPTION" != "$1" ]] && [[ "$BATS_TEST_NUMBER" -ne "$1" ]]; then
+    skip
+  fi
+}
+
+setup() {
+  if [[ -n $TEST ]] ; then
+    run_only_test $TEST
+  fi
+}

tests/bats_to_sh.py

@@ -13,7 +13,7 @@ for i in raw_data:
   if i == "@":
     inside = True
   elif i == "{" and inside and level == 0:
-    new_i = ""
+    new_i = "\nsetup\n"
   elif i == "}" and inside and level == 1:
     inside = False
     new_i = ""