Add env_setup_ivo fixture and refactor IVO tests

test/conftest.py

@@ -74,6 +74,40 @@ def env_setup_caspt2(request: pytest.FixtureRequest, mpi_num_process: int, omp_n
     )
 
 
+@pytest.fixture(scope="function")
+def env_setup_ivo(request: pytest.FixtureRequest, mpi_num_process: int, omp_num_threads: int, save: bool) -> Tuple[Path, Path, Path, Path, str]:
+    root_path = Path(__file__).parent.parent
+    test_path = Path(request.fspath).parent
+    # test_nameはテストファイル名から拡張子を除いたものから最初のtest_を除いたもの
+    test_name = os.path.splitext(os.path.basename(request.fspath))[0][5:]
+
+    input_file = "active.ivo.inp"
+    DFPCMONEW_file = "DFPCMONEW"
+    ref_DFPCMONEW_file = "reference.DFPCMONEW"
+    output_filename = f"{test_name}.ivo.out"
+    latest_passed_output = f"latest_passed.{test_name}.ivo.out"
+
+    input_path = test_path / input_file
+    DFPCMONEW_path = test_path / DFPCMONEW_file
+    ref_DFPCMONEW_path = test_path / ref_DFPCMONEW_file
+    latest_passed_DFPCMONEW_path = test_path / latest_passed_output
+    output_path = test_path / output_filename
+    latest_passed_output_path = test_path / latest_passed_output
+    dcaspt2 = root_path / "bin/dcaspt2"
+    is_ivo = True
+    test_command = create_test_command_dcaspt2(dcaspt2, mpi_num_process, omp_num_threads, input_path, output_path, test_path, save, is_ivo)
+
+    return (
+        test_path,
+        DFPCMONEW_path,
+        ref_DFPCMONEW_path,
+        latest_passed_DFPCMONEW_path,
+        output_path,
+        latest_passed_output_path,
+        test_command,
+    )
+
+
 def pytest_configure(config: pytest.Config) -> None:
     config.addinivalue_line("markers", "slowonly: mark test as slow to run")
     config.addinivalue_line("markers", "dev: mark test as for development")

test/dev/ivo_c2_h2o/.gitignore → test/dev/ivo_c2_h2o_dev/.gitignore

@@ -1,4 +1,4 @@
 *DFPCMONEW*
-c2_h2o_dev.*.out
+ivo_c2_h2o_dev.*.out
 latest_passed.*
 !reference.*

test/dev/ivo_c2_h2o_dev/test_ivo_c2_h2o_dev.py

@@ -0,0 +1,51 @@
+import os
+import shutil
+
+import pytest
+from module_testing import run_test_dcaspt2
+
+
+@pytest.mark.dev
+def test_ivo_c2_h2o_dev(env_setup_ivo) -> None:
+    (test_path, DFPCMONEW_path, ref_DFPCMONEW_path, latest_passed_DFPCMONEW_path, output_path, latest_passed_output_path, test_command) = env_setup_ivo
+    os.chdir(test_path)  # Change directory to the path of this file
+
+    run_test_dcaspt2(test_command)
+
+    # DFPCMONEW format
+    # INFO (DIRAC version >= 21)
+    # N2                                    Thu Apr   6 11:00:00 2023
+    #  2 15 15 54 15 15 54
+    #  -0.1075307794799569E+03
+    # COEFS (DIRAC version >= 21)
+    #     0.0783846162631894   -0.0932522358717089    0.2444662687107759   -0.2100050908725506    0.0207980763363816   -0.0061525045832165
+    #    -0.0001106259309856   -0.0000860939270339    0.0001830653248163    0.0000000555844586   -0.0000000349239622    0.0000000146384444
+    #    -0.0000000555844586    0.0000000349239622   -0.0000000146384444   -0.4656826540533246    0.2259566676583494   -0.3303017764820634
+    # ...
+    # EVALS (DIRAC version >= 21)
+    #    -0.378466132952E+05   -0.376317160433E+05   -0.375871872904E+05   -0.375847489191E+05   -0.375740444395E+05   -0.375738772125E+05
+    #    -0.375678183830E+05   -0.375638423228E+05   -0.375612685737E+05   -0.375611284085E+05   -0.375605808599E+05   -0.375591793895E+05
+    #    -0.375586003412E+05   -0.375585970263E+05   -0.375581434458E+05   -0.155806087301E+02   -0.122487085753E+01   -0.527584459237E+00
+    # ...
+    # SUPERSYM
+    #  1 1 1 1 -3 1 1 1 -3 1 1 1 -3 1 1 1 1 1 1 -3 1 1 -3 1 1 1 -3 1 1 1 1 1 1 1 1 -3 1 1 1 -3 1 1 1 -3 1 1 1 1 -3 1 1 -3 1 1 1 -3 1 1 1 1
+    #  1 2 3 2
+
+    # Open DFPCMONEW and reference.DFPCMONEW and compare the values (if the values are float, compare the values to 10th decimal places)
+    with open(DFPCMONEW_path, "r") as DFPCMONEW_file, open(ref_DFPCMONEW_path, "r") as ref_file:
+        for DFPCMONEW_line, ref_line in zip(DFPCMONEW_file, ref_file):
+            # if the first value cannot be converted to float, compare the values as strings
+            DFPCMONEW_values = DFPCMONEW_line.split()
+            ref_values = ref_line.split()
+            try:
+                DFPCMONEW_float_values = [float(value) for value in DFPCMONEW_values]
+                ref_float_values = [float(value) for value in ref_values]
+                for DFPCMONEW_float_value, ref_float_value in zip(DFPCMONEW_float_values, ref_float_values):
+                    assert ref_float_value == pytest.approx(DFPCMONEW_float_value, abs=1e-13)
+            except ValueError:
+                assert DFPCMONEW_values == ref_values
+
+    # If it reaches this point, the result of assert is true.
+    # The latest passed output file is overwritten by the current output file if assert is True.
+    shutil.copy(output_path, latest_passed_output_path)
+    shutil.copy(DFPCMONEW_path, latest_passed_DFPCMONEW_path)

test/dev/ivo_n2/.gitignore → test/dev/ivo_c32h_n2_dev_dirac19/.gitignore

@@ -1,4 +1,4 @@
 *DFPCMONEW*
-c32h_n2_dev.dirac*.caspt2.out
+ivo_c32h_n2_dev_dirac*.ivo.out
 latest_passed.*
 !reference.*

test/dev/ivo_c2_h2o/test_ivo_h2o_6_31g.py → test/dev/ivo_c32h_n2_dev_dirac19/test_ivo_c32h_n2_dev_dirac19.py

@@ -1,38 +1,16 @@
 import os
 import shutil
+
 import pytest
 from module_testing import (
     run_test_dcaspt2,
-    create_test_command_dcaspt2,
 )
 
 
 @pytest.mark.dev
-def test_ivo_h2o_6_31g(mpi_num_process: int, omp_num_threads: int, save: bool) -> None:
-
-    test_path = os.path.dirname(os.path.abspath(__file__))  # The path of this file
+def test_ivo_c32h_n2_dev_dirac19(env_setup_ivo) -> None:
+    (test_path, DFPCMONEW_path, ref_DFPCMONEW_path, latest_passed_DFPCMONEW_path, output_path, latest_passed_output_path, test_command) = env_setup_ivo
     os.chdir(test_path)  # Change directory to the path of this file
-
-    # Set file names
-    input_file = "active.ivo.inp"  # Input
-    DFPCMONEW_file = "DFPCMONEW"  # Test (This file is compared with Reference)
-    ref_DFPCMONEW_file = "reference.DFPCMONEW"  # Reference
-    latest_passed_test = "latest_passed.DFPCMONEW"  # latest passed DFPCMONEW
-    output_filename = "c2_h2o_dev.ivo.out"  # Output
-    latest_passed_output = "latest_passed.c2_h2o_dev.ivo.out"  # latest passed output (After test, the output file is moved to this)
-
-    # Set file paths
-    input_file_path = os.path.abspath(os.path.join(test_path, input_file))
-    DFPCMONEW_file_path = os.path.abspath(os.path.join(test_path, DFPCMONEW_file))
-    ref_DFPCMONEW_file_path = os.path.abspath(os.path.join(test_path, ref_DFPCMONEW_file))
-    latest_passed_DFPCMONEW_file_path = os.path.abspath(os.path.join(test_path, latest_passed_test))
-    output_file_path = os.path.abspath(os.path.join(test_path, output_filename))
-    latest_passed_output_file_path = os.path.abspath(os.path.join(test_path, latest_passed_output))
-    binary_dir = os.path.abspath(os.path.join(test_path, "../../../bin"))  # Set the Built binary directory
-    dcaspt2 = os.path.join(binary_dir, "dcaspt2")  # Set the dcaspt2 binary path
-
-    is_ivo = True
-    test_command = create_test_command_dcaspt2(dcaspt2, mpi_num_process, omp_num_threads, input_file_path, output_file_path, test_path, save, is_ivo)
     run_test_dcaspt2(test_command)
 
     # DFPCMONEW format
@@ -55,7 +33,7 @@ def test_ivo_h2o_6_31g(mpi_num_process: int, omp_num_threads: int, save: bool) -
     #  1 2 3 2
 
     # Open DFPCMONEW and reference.DFPCMONEW and compare the values (if the values are float, compare the values to 10th decimal places)
-    with open(DFPCMONEW_file_path, "r") as DFPCMONEW_file, open(ref_DFPCMONEW_file_path, "r") as ref_file:
+    with open(DFPCMONEW_path, "r") as DFPCMONEW_file, open(ref_DFPCMONEW_path, "r") as ref_file:
         for DFPCMONEW_line, ref_line in zip(DFPCMONEW_file, ref_file):
             # if the first value cannot be converted to float, compare the values as strings
             DFPCMONEW_values = DFPCMONEW_line.split()
@@ -70,5 +48,5 @@ def test_ivo_h2o_6_31g(mpi_num_process: int, omp_num_threads: int, save: bool) -
 
     # If it reaches this point, the result of assert is true.
     # The latest passed output file is overwritten by the current output file if assert is True.
-    shutil.copy(output_file_path, latest_passed_output_file_path)
-    shutil.copy(DFPCMONEW_file_path, latest_passed_DFPCMONEW_file_path)
+    shutil.copy(output_path, latest_passed_output_path)
+    shutil.copy(DFPCMONEW_path, latest_passed_DFPCMONEW_path)

test/dev/ivo_c32h_n2_dev_dirac22/.gitignore

@@ -0,0 +1,4 @@
+*DFPCMONEW*
+ivo_c32h_n2_dev_dirac*.ivo.out
+latest_passed.*
+!reference.*

test/dev/ivo_c32h_n2_dev_dirac22/dirac_data

@@ -0,0 +1 @@
+../ivo_c32h_n2_dev_dirac19/dirac_data

test/dev/ivo_c32h_n2_dev_dirac22/test_ivo_c32h_n2_dev_dirac22.py

@@ -0,0 +1,52 @@
+import os
+import shutil
+
+import pytest
+from module_testing import (
+    run_test_dcaspt2,
+)
+
+
+@pytest.mark.dev
+def test_ivo_c32h_n2_dev_dirac22(env_setup_ivo) -> None:
+    (test_path, DFPCMONEW_path, ref_DFPCMONEW_path, latest_passed_DFPCMONEW_path, output_path, latest_passed_output_path, test_command) = env_setup_ivo
+    os.chdir(test_path)  # Change directory to the path of this file
+    run_test_dcaspt2(test_command)
+
+    # DFPCMONEW format
+    # INFO (DIRAC version >= 21)
+    # N2                                    Thu Apr   6 11:00:00 2023
+    #  2 15 15 54 15 15 54
+    #  -0.1075307794799569E+03
+    # COEFS (DIRAC version >= 21)
+    #     0.0783846162631894   -0.0932522358717089    0.2444662687107759   -0.2100050908725506    0.0207980763363816   -0.0061525045832165
+    #    -0.0001106259309856   -0.0000860939270339    0.0001830653248163    0.0000000555844586   -0.0000000349239622    0.0000000146384444
+    #    -0.0000000555844586    0.0000000349239622   -0.0000000146384444   -0.4656826540533246    0.2259566676583494   -0.3303017764820634
+    # ...
+    # EVALS (DIRAC version >= 21)
+    #    -0.378466132952E+05   -0.376317160433E+05   -0.375871872904E+05   -0.375847489191E+05   -0.375740444395E+05   -0.375738772125E+05
+    #    -0.375678183830E+05   -0.375638423228E+05   -0.375612685737E+05   -0.375611284085E+05   -0.375605808599E+05   -0.375591793895E+05
+    #    -0.375586003412E+05   -0.375585970263E+05   -0.375581434458E+05   -0.155806087301E+02   -0.122487085753E+01   -0.527584459237E+00
+    # ...
+    # SUPERSYM
+    #  1 1 1 1 -3 1 1 1 -3 1 1 1 -3 1 1 1 1 1 1 -3 1 1 -3 1 1 1 -3 1 1 1 1 1 1 1 1 -3 1 1 1 -3 1 1 1 -3 1 1 1 1 -3 1 1 -3 1 1 1 -3 1 1 1 1
+    #  1 2 3 2
+
+    # Open DFPCMONEW and reference.DFPCMONEW and compare the values (if the values are float, compare the values to 10th decimal places)
+    with open(DFPCMONEW_path, "r") as DFPCMONEW_file, open(ref_DFPCMONEW_path, "r") as ref_file:
+        for DFPCMONEW_line, ref_line in zip(DFPCMONEW_file, ref_file):
+            # if the first value cannot be converted to float, compare the values as strings
+            DFPCMONEW_values = DFPCMONEW_line.split()
+            ref_values = ref_line.split()
+            try:
+                DFPCMONEW_float_values = [float(value) for value in DFPCMONEW_values]
+                ref_float_values = [float(value) for value in ref_values]
+                for DFPCMONEW_float_value, ref_float_value in zip(DFPCMONEW_float_values, ref_float_values):
+                    assert ref_float_value == pytest.approx(DFPCMONEW_float_value, abs=1e-13)
+            except ValueError:
+                assert DFPCMONEW_values == ref_values
+
+    # If it reaches this point, the result of assert is true.
+    # The latest passed output file is overwritten by the current output file if assert is True.
+    shutil.copy(output_path, latest_passed_output_path)
+    shutil.copy(DFPCMONEW_path, latest_passed_DFPCMONEW_path)