workflow for testing

.github/workflows/compilation.yml

@@ -11,27 +11,30 @@ on:
 
 jobs:
 
-  configuration:
+  build:
     runs-on: ubuntu-20.04
     name: Dependencies
 
     steps:
-       - name: install dependencies
-         run: |
-           sudo apt install gfortran gcc liblapack-dev libblas-dev wget python3 make m4 pkg-config
-
-  compilation:
-    name: Compilation
-    runs-on: ubuntu-20.04
-
-    steps:
-       - uses: actions/checkout@v3
-       - name: Configuration
-         run: |
-              ./configure -i ninja || :
-       - name: Compilation
-         run: |
-              bash -c "source quack.rc ; cd src ; exec make"
-
-
+    - name: Checkout repository
+      uses: actions/checkout@v3
+
+    - name: Install dependencies
+      run: |
+        sudo apt-get update
+        sudo apt-get install -y gfortran gcc liblapack-dev libblas-dev wget python3 make m4 pkg-config
+ 
+    - name: Configuration
+      run: |
+        ./configure -i ninja || :
+
+    - name: Compilation
+      run: |
+        bash -c "source quack.rc ; cd src ; make"
+
+    - name: Upload compiled binary
+      uses: actions/upload-artifact@v3
+      with:
+        name: fortran-binary
+        path: ./bin/QuAcK
 

.github/workflows/testing.yml

@@ -0,0 +1,37 @@
+name: QuAcK Testing
+
+on:
+  workflow_run:
+    workflows: ["QuAcK Compilation"]
+    types:
+      - completed
+
+jobs:
+
+  test:
+    runs-on: ubuntu-20.04
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v3
+
+    - name: Download compiled binary from previous workflow
+      uses: actions/download-artifact@v3
+      with:
+        name: fortran-binary
+        path: ./bin/QuAcK
+
+    - name: Set up Python
+      uses: actions/setup-python@v4
+      with:
+        python-version: '3.x'
+
+    - name: Install Python dependencies
+      run: |
+        python -m pip install --upgrade pip
+        pip install pyscf
+
+    - name: Run tests
+      run: |
+        bash -c "source quack.rc ; cd tests ; python lunch_bench.py -s light -t 1e-1"
+

src/QuAcK/QuAcK.f90

@@ -212,7 +212,7 @@ program QuAcK
 
   dotest = doRtest .or. doUtest .or. doGtest
 
-  if(dotest) call init_test(doRtest,doUtest,doGtest)
+  if(dotest) call init_test(working_dir,doRtest,doUtest,doGtest)
 
 !-------------------------!
 ! Restricted QuAcK branch !

src/test/init_test.f90

@@ -1,21 +1,41 @@
-subroutine init_test(doRtest,doUtest,doGtest)
+subroutine init_test(working_dir,doRtest,doUtest,doGtest)
 
   implicit none
 
 ! Input variables
 
-  logical,intent(in)                 :: doRtest
-  logical,intent(in)                 :: doUtest
-  logical,intent(in)                 :: doGtest
+  character(len=256),intent(in) :: working_dir
+  logical,intent(in)            :: doRtest
+  logical,intent(in)            :: doUtest
+  logical,intent(in)            :: doGtest
 
 ! Local variables
 
-! Output variables
-
-  if(doRtest) open(unit=1231597, file='test/Rtest.dat')
+  integer                       :: status
+  character(len=256)            :: file_path
 
-  if(doUtest) open(unit=1232584, file='test/Utest.dat')
+! Output variables
 
-  if(doGtest) open(unit=1234181, file='test/Gtest.dat')
+  if(doRtest) then
+    file_path = trim(working_dir) // '/test/Rtest.dat'
+    open(unit=1231597, file=file_path, iostat=status)
+    if(status /= 0) then
+      print *, "Error opening file: ", file_path
+      stop
+    else
+      print *, "opening file successed"
+    endif
+  endif
+
+  if(doUtest) then
+    file_path = trim(working_dir) // '/test/Utest.dat'
+    open(unit=1232584, file=file_path)
+  endif
+
+  if(doGtest) then
+    file_path = trim(working_dir) // '/test/Gtest.dat'
+    open(unit=1234181, file=file_path)
+  endif
 
 end subroutine
+

tests/lunch_bench.py

@@ -57,11 +57,13 @@
     default='light',
     help="Specify the type of data set: light (default), medium, or heavy."
 )
+
+thresh_default = 1e-7
 parser.add_argument(
     '-t', '--thresh',
     type=float,
-    default=1e-7,
-    help='Threshold for acceptable difference (default: 1e-8)'
+    default=thresh_default,
+    help='Threshold for acceptable difference, default = {}'.format(thresh_default)
 )
 
 
@@ -91,29 +93,32 @@
 
 class Quack_Job:
 
-    def __init__(self, mol, multip, basis, geom, methd):
+    def __init__(self, mol, multip, basis, geom, methd, workdir):
         self.mol = mol
         self.multip = multip
         self.basis = basis
         self.geom = geom
         self.methd = methd
+        self.workdir = workdir
 
     def prep_inp(self):
 
         # geometry
-        generate_xyz(self.geom, filename="{}/mol/{}.xyz".format(quack_root, self.mol))
+        if not os.path.exists("{}/mol".format(self.workdir)):
+            os.makedirs("{}/mol".format(self.workdir))
+        generate_xyz(self.geom, filename="{}/mol/{}.xyz".format(self.workdir, self.mol))
 
         # input files
         for inp in ["methods", "options"]:
             inp_file = "{}.{}".format(inp, self.methd.upper())
             if os.path.exists("inp/{}".format(inp_file)):
                 shutil.copy("{}/tests/inp/{}".format(quack_root, inp_file), 
-                            "{}/input/{}".format(quack_root, inp))
+                            "{}/input/{}".format(self.workdir, inp))
             else:
                 print_col("File 'inp/{}' does not exist.".format(inp_file), "red")
                 sys.exit(1)
 
-    def run(self, work_path):
+    def run(self):
 
         def display_spinner():
             spinner = ['|', '/', '-', '\\']
@@ -137,13 +142,14 @@ def display_spinner():
 
             command = [
                 'python{}'.format(PYTHON_VERSION), 'PyDuck.py',
+                '--working_dir', '{}'.format(self.workdir),
                 '-x', '{}'.format(self.mol), 
                 '-b', '{}'.format(self.basis),
                 '-m', '{}'.format(self.multip)
             ]
             #print_col(f"      $ {' '.join(command)}", "magenta")
 
-            file_out = "{}/{}/{}_{}_{}.out".format(work_path, self.methd, self.mol, self.multip, self.basis)
+            file_out = "{}/{}/{}_{}_{}.out".format(self.workdir, self.methd, self.mol, self.multip, self.basis)
             with open(file_out, 'w') as fobj:
                 result = subprocess.run(command, stdout=fobj, stderr=subprocess.PIPE, text=True)
             if result.stderr:
@@ -161,8 +167,8 @@ def display_spinner():
             done_event.set()
             spinner_thread.join()
 
-    def check_data(self, data_ref):
-        filepath = '../test/Rtest.dat'
+    def check_data(self, data_ref, test_failed_):
+        filepath = '{}/test/Rtest.dat'.format(self.workdir)
         data_new = {}
         try:
             # read data_new
@@ -177,12 +183,14 @@ def check_data(self, data_ref):
             for key in data_ref:
                 if key not in data_new:
                     print_col(f"        😐 {key} missing ⚠️ ", "yellow")
+                    test_failed_ = True
                 else:
                     diff = abs(data_new[key] - data_ref[key]) / (1e-15 + abs(data_ref[key]))
                     if(diff <= THRESH):
                         print_col(f"        🙂 {key}", "green")
                     else:
                         print_col(f"        ☹️  {key}: ❌ {data_ref[key]} ≠ {data_new[key]}", "red")
+                        test_failed_ = True
         except FileNotFoundError:
             print_col(f"Error: The file '{filepath}' does not exist.", "red")
             sys.exit(1)
@@ -201,6 +209,11 @@ def main():
         work_path.mkdir(parents=True, exist_ok=True)
         print(f"Directory '{work_path}' created.\n")
 
+    # to save QuAcK output
+    if not os.path.exists("{}/test".format(work_path)):
+        os.makedirs("{}/test".format(work_path))
+
+    test_failed = False
     for mol in molecules:
 
         mol_name = mol.name
@@ -225,19 +238,26 @@ def main():
                 work_methd = Path('{}/{}'.format(work_path, methd))
                 if not work_methd.exists():
                     work_methd.mkdir(parents=True, exist_ok=True)
-        
-                New_Quack_Job = Quack_Job(mol_name, mol_mult, basis_name, mol_geom, methd)
+
+                New_Quack_Job = Quack_Job(mol_name, mol_mult, basis_name, mol_geom, methd, work_path)
                 New_Quack_Job.prep_inp()
-                New_Quack_Job.run(work_path)
-                New_Quack_Job.check_data(basis_data)
+                New_Quack_Job.run()
+
+                test_failed_ = False
+                New_Quack_Job.check_data(basis_data, test_failed_)
+                if (test_failed_):
+                    test_failed = True
 
                 print()
             print()
         print()
 
-    quit()
+    if test_failed:
+        sys.exit(1)
+
+    sys.exit(0)
+
 
-
 db_name = '{}.db'.format(bench)
 
 molecules = get_molecules_from_db(db_name)

tests/work/.gitignore

@@ -0,0 +1,2 @@
+
+*