digichem-core 6.1.0__py3-none-any.whl → 6.10.3__py3-none-any.whl

digichem/test/test_image.py

@@ -8,8 +8,10 @@ from digichem.image.orbitals import Orbital_diagram_maker
 from digichem.image.spectroscopy import Absorption_graph_maker, Emission_graph_maker, \
     Frequency_graph_maker, NMR_graph_maker, NMR_graph_zoom_maker
 from digichem.image.structure import Skeletal_image_maker
-from digichem.image.vmd import Structure_image_maker, Orbital_image_maker, Density_image_maker, \
-    Combined_orbital_image_maker, Permanent_dipole_image_maker, Transition_dipole_image_maker
+import digichem.image.vmd
+import digichem.image.render
+
+
 from digichem.parse.util import open_for_parsing, parse_calculation
 
 from digichem.test.util import digichem_options, data_directory
@@ -17,7 +19,9 @@ from digichem.test.test_result import gaussian_ES_result, turbomole_ES_result, o
     gaussian_opt_result, turbomole_opt_result, orca_opt_result, orca_opt_freq_result, \
     orca_nmr_result
 
-HAS_VMD = shutil.which("vmd")
+HAS_VMD = shutil.which(digichem.config.get_config()['render']['vmd']['executable'])
+HAS_BLENDER = shutil.which(digichem.config.get_config()['render']['batoms']['blender'])
+
 
 @pytest.mark.parametrize("result_set", [
     pytest.lazy_fixture("gaussian_ES_result"),
@@ -176,14 +180,14 @@ def test_2d_diagram(result_set, tmp_path, digichem_options):
     assert Path(tmp_path, "tmp.png").exists()
 
 
-@pytest.mark.skipif(not HAS_VMD,
-                    reason="No VMD available")
 @pytest.mark.parametrize("cube_file", [
     Path(data_directory(), "Cubes/Pyridine.HOMO.cube")
 ], ids = ["Gaussian"])
 @pytest.mark.parametrize("maker_cls", [
-    Structure_image_maker,
-    Orbital_image_maker,
+    pytest.param(digichem.image.vmd.Structure_image_maker, marks = pytest.mark.skipif(not HAS_VMD, reason = "VMD is not available")),
+    pytest.param(digichem.image.vmd.Orbital_image_maker, marks = pytest.mark.skipif(not HAS_VMD, reason = "VMD is not available")),
+    pytest.param(digichem.image.render.Structure_image_maker, marks = pytest.mark.skipif(not HAS_BLENDER, reason = "Blender is not available")),
+    pytest.param(digichem.image.render.Orbital_image_maker, marks = pytest.mark.skipif(not HAS_BLENDER, reason = "Blender is not available")),
 ])
 def test_3d_image(cube_file, maker_cls, tmp_path, digichem_options):
     """Can we make a 3D structure image?"""
@@ -197,21 +201,17 @@ def test_3d_image(cube_file, maker_cls, tmp_path, digichem_options):
     assert Path(tmp_path, "tmp.x0y0z0.png").exists()
 
 
-# @pytest.mark.parametrize("result_path", [
-#     Path(data_directory(), "Pyridine/Gaussian 16 Optimisation Frequencies PBE1PBE (GD3BJ) Toluene 6-31G(d,p).tar.gz")
-# ], ids = ["Gaussian"])
-# @pytest.mark.parametrize("density", [
-#     "SCF"
-# ])
-
-@pytest.mark.skipif(not HAS_VMD,
-                    reason="No VMD available")
 @pytest.mark.parametrize("cube_file", [
     Path(data_directory(), "Cubes/Pyridine.SCF.cube")
 ], ids = ["Gaussian"])
-def test_density_image(cube_file, tmp_path, digichem_options):
+@pytest.mark.parametrize("maker_cls", [
+    pytest.param(digichem.image.vmd.Density_image_maker, marks = pytest.mark.skipif(not HAS_VMD, reason = "VMD is not available")),
+    pytest.param(digichem.image.render.Density_image_maker, marks = pytest.mark.skipif(not HAS_BLENDER, reason = "Blender is not available")),
+], ids = ["vmd", "batoms"])
+def test_density_image(cube_file, maker_cls, tmp_path, digichem_options):
     """Can we make a 3D structure image?"""
-    maker = Density_image_maker.from_options(
+
+    maker = maker_cls.from_options(
         tmp_path / "tmp.png",
         cube_file = cube_file,
         options = digichem_options
@@ -221,14 +221,16 @@ def test_density_image(cube_file, tmp_path, digichem_options):
     assert Path(tmp_path, "tmp.x0y0z0.png").exists()
 
 
-@pytest.mark.skipif(not HAS_VMD,
-                    reason="No VMD available")
 @pytest.mark.parametrize("cube_file", [
     Path(data_directory(), "Cubes/Benzene.anion.spin.cube")
 ], ids = ["Gaussian"])
-def test_spin_density_image(cube_file, tmp_path, digichem_options):
+@pytest.mark.parametrize("maker_cls", [
+    pytest.param(digichem.image.vmd.Spin_density_image_maker, marks = pytest.mark.skipif(not HAS_VMD, reason = "VMD is not available")),
+    pytest.param(digichem.image.render.Spin_density_image_maker, marks = pytest.mark.skipif(not HAS_BLENDER, reason = "Blender is not available")),
+], ids = ["vmd", "batoms"])
+def test_spin_density_image(cube_file, maker_cls, tmp_path, digichem_options):
     """Can we make a 3D structure image?"""
-    maker = Density_image_maker.from_options(
+    maker = maker_cls.from_options(
         tmp_path / "tmp.png",
         cube_file = cube_file,
         options = digichem_options
@@ -238,14 +240,16 @@ def test_spin_density_image(cube_file, tmp_path, digichem_options):
     assert Path(tmp_path, "tmp.x0y0z0.png").exists()
 
 
-@pytest.mark.skipif(not HAS_VMD,
-                    reason="No VMD available")
 @pytest.mark.parametrize("homo_cube, lumo_cube", [
     [Path(data_directory(), "Cubes/Pyridine.HOMO.cube"), Path(data_directory(), "Cubes/Pyridine.LUMO.cube")]
 ], ids = ["Gaussian"])
-def test_combined_orbital_image(homo_cube, lumo_cube, tmp_path, digichem_options):
+@pytest.mark.parametrize("maker_cls", [
+    pytest.param(digichem.image.vmd.Combined_orbital_image_maker, marks = pytest.mark.skipif(not HAS_VMD, reason = "VMD is not available")),
+    pytest.param(digichem.image.render.Combined_orbital_image_maker, marks = pytest.mark.skipif(not HAS_BLENDER, reason = "Blender is not available")),
+], ids = ["vmd", "batoms"])
+def test_combined_orbital_image(homo_cube, maker_cls, lumo_cube, tmp_path, digichem_options):
     """Can we make a 3D structure image?"""
-    maker = Combined_orbital_image_maker.from_options(
+    maker = maker_cls.from_options(
         tmp_path / "tmp.png",
         HOMO_cube_file = homo_cube,
         LUMO_cube_file = lumo_cube,
@@ -256,14 +260,16 @@ def test_combined_orbital_image(homo_cube, lumo_cube, tmp_path, digichem_options
     assert Path(tmp_path, "tmp.x0y0z0.png").exists()
 
 
-@pytest.mark.skipif(not HAS_VMD,
-                    reason="No VMD available")
 @pytest.mark.parametrize("cube_file", [
     Path(data_directory(), "Cubes/Benzene.anion.AHOMO.cube")
 ], ids = ["Gaussian"])
-def test_unrestricted_orbital_image(cube_file, tmp_path, digichem_options):
+@pytest.mark.parametrize("maker_cls", [
+    pytest.param(digichem.image.vmd.Alpha_orbital_image_maker, marks = pytest.mark.skipif(not HAS_VMD, reason = "VMD is not available")),
+    pytest.param(digichem.image.render.Alpha_orbital_image_maker, marks = pytest.mark.skipif(not HAS_BLENDER, reason = "Blender is not available")),
+], ids = ["vmd", "batoms"])
+def test_unrestricted_orbital_image(cube_file, maker_cls, tmp_path, digichem_options):
     """Can we make a 3D structure image?"""
-    maker = Orbital_image_maker.from_options(
+    maker = maker_cls.from_options(
         tmp_path / "tmp.png",
         cube_file = cube_file,
         options = digichem_options
@@ -273,19 +279,21 @@ def test_unrestricted_orbital_image(cube_file, tmp_path, digichem_options):
     assert Path(tmp_path, "tmp.x0y0z0.png").exists()
 
 
-@pytest.mark.skipif(not HAS_VMD,
-                    reason="No VMD available")
 @pytest.mark.parametrize("result_path, cube_file", [
     [  
         Path(data_directory(), "Pyridine/Gaussian 16 Optimisation Frequencies PBE1PBE (GD3BJ) Toluene 6-31G(d,p).tar.gz"),
         Path(data_directory(), "Cubes/Pyridine.HOMO.cube"),
     ]
 ])
-def test_pdm_image(result_path, cube_file, tmp_path, digichem_options):
+@pytest.mark.parametrize("maker_cls", [
+    pytest.param(digichem.image.vmd.Permanent_dipole_image_maker, marks = pytest.mark.skipif(not HAS_VMD, reason = "VMD is not available")),
+    pytest.param(digichem.image.render.Permanent_dipole_image_maker, marks = pytest.mark.skipif(not HAS_BLENDER, reason = "Blender is not available")),
+], ids = ["vmd", "batoms"])
+def test_pdm_image(result_path, cube_file, maker_cls, tmp_path, digichem_options):
     """Can we make a 3D structure image?"""
     with open_for_parsing(result_path) as open_files:
         result_set = parse_calculation(*open_files, options = digichem_options)
-        maker = Permanent_dipole_image_maker.from_options(
+        maker = maker_cls.from_options(
             tmp_path / "tmp.png",
             cube_file = cube_file,
             dipole_moment = result_set.dipole_moment,
@@ -296,19 +304,21 @@ def test_pdm_image(result_path, cube_file, tmp_path, digichem_options):
         assert Path(tmp_path, "tmp.x0y0z0.png").exists()
 
 
-@pytest.mark.skipif(not HAS_VMD,
-                    reason="No VMD available")
 @pytest.mark.parametrize("result_path, cube_file", [
     [
         Path(data_directory(), "Pyridine/Gaussian 16 Excited States TDA Optimised S(1) PBE1PBE (GD3BJ) Toluene 6-31G(d,p).tar.gz"),
         Path(data_directory(), "Cubes/Pyridine.HOMO.cube"),
     ]
 ])
-def test_tdm_image(result_path, cube_file, tmp_path, digichem_options):
+@pytest.mark.parametrize("maker_cls", [
+    pytest.param(digichem.image.vmd.Transition_dipole_image_maker, marks = pytest.mark.skipif(not HAS_VMD, reason = "VMD is not available")),
+    pytest.param(digichem.image.render.Transition_dipole_image_maker, marks = pytest.mark.skipif(not HAS_BLENDER, reason = "Blender is not available")),
+], ids = ["vmd", "batoms"])
+def test_tdm_image(result_path, cube_file, maker_cls, tmp_path, digichem_options):
     """Can we make a 3D structure image?"""
     with open_for_parsing(result_path) as open_files:
         result_set = parse_calculation(*open_files, options = digichem_options)
-        maker = Transition_dipole_image_maker.from_options(
+        maker = maker_cls.from_options(
             tmp_path / "tmp.png",
             cube_file = cube_file,
             dipole_moment = result_set.excited_states.find("S(1)").transition_dipole_moment.electric,
@@ -320,14 +330,16 @@ def test_tdm_image(result_path, cube_file, tmp_path, digichem_options):
         assert Path(tmp_path, "tmp.x0y0z0.png").exists()
 
 
-@pytest.mark.skipif(not HAS_VMD,
-                    reason="No VMD available")
 @pytest.mark.parametrize("cube_file", [
     Path(data_directory(), "Cubes/Pyridine.HOMO.cube"),
 ])
-def test_nto_image(cube_file, tmp_path, digichem_options):
+@pytest.mark.parametrize("maker_cls", [
+    pytest.param(digichem.image.vmd.Orbital_image_maker, marks = pytest.mark.skipif(not HAS_VMD, reason = "VMD is not available")),
+    pytest.param(digichem.image.render.Orbital_image_maker, marks = pytest.mark.skipif(not HAS_BLENDER, reason = "Blender is not available")),
+], ids = ["vmd", "batoms"])
+def test_nto_image(cube_file, maker_cls, tmp_path, digichem_options):
     """Can we make a 3D structure image?"""
-    maker = Orbital_image_maker.from_options(
+    maker = maker_cls.from_options(
         tmp_path / "tmp.png",
         cube_file = cube_file,
         options = digichem_options

digichem/test/test_memory.py

@@ -0,0 +1,33 @@
+"""Test for memory representations."""
+
+import pytest
+
+from digichem.memory import Memory
+
+
+@pytest.mark.parametrize("value, valid", [
+        ["1", True],
+        [1, True],
+        [1.0, True],
+        ["1 B", True],
+        ["1 KB", True],
+        ["1 MB", True],
+        ["1 GB", True],
+        ["1 TB", True],
+        ["foo bar", False],
+     ])
+def test_validation(value, valid):
+    try:
+        mem = Memory(value)
+
+        str(mem)
+    
+    except Exception:
+        if valid:
+            raise
+        
+        else:
+            return
+    
+    if not valid:
+        raise

digichem/test/test_parsing.py

@@ -76,4 +76,71 @@ def test_dump_and_parse(result_files, tmp_path, digichem_options):
     
     
     assert raw_dump == parsed_dump
-        
+
+@pytest.mark.parametrize(
+    "result_files, num_archives",
+    [
+        [(Path(data_directory(), "Archives/1/Benzene.log"),), 1],
+        [(Path(data_directory(), "Archives/1/Benzene.log"), "fchk:" + str(Path(data_directory(), "Archives/1/Benzene.fchk.zip"))), 1],
+        [(Path(data_directory(), "Archives/1/"),), 1],
+        [(Path(data_directory(), "Archives/1/"), "fchk:" + str(Path(data_directory(), "Archives/1/Benzene.fchk.zip"))), 1],
+        [(Path(data_directory(), "Archives/2/Benzene.log.zip"),), 1],
+        [(Path(data_directory(), "Archives/2/Benzene.log.zip"), "fchk:" + str(Path(data_directory(), "Archives/2/Benzene.fchk"))), 1],
+        [(Path(data_directory(), "Archives/2"),), 1],
+        [(Path(data_directory(), "Archives/2/Benzene.log.zip"), "fchk:" + str(Path(data_directory(), "Archives/2/Benzene.fchk"))), 1],
+        [(Path(data_directory(), "Archives/3/Benzene.log.zip"),), 2],
+        [(Path(data_directory(), "Archives/3/Benzene.log.zip"), "fchk:" + str(Path(data_directory(), "Archives/3/Benzene.fchk.zip"))), 2],
+        [(Path(data_directory(), "Archives/3"),), 2],
+        [(Path(data_directory(), "Archives/3/Benzene.log.zip"), "fchk:" + str(Path(data_directory(), "Archives/3/Benzene.fchk.zip"))), 2],
+        [(Path(data_directory(), "Archives/4"),), 0],
+        [(Path(data_directory(), "Archives/4.zip"),), 1],
+        [(Path(data_directory(), "Archives/8.zip"),), 1],
+    ]
+)
+def test_gaussian_archives(result_files, num_archives, digichem_options):
+    """
+    Can we parse from various archives?
+    """
+    try:
+        result, archive = parse_calculation(*result_files, options = digichem_options, keep_archive = True)
+        assert isinstance(result, Result_set)
+
+        # Check we have found the fchk.
+        assert "fchk_file" in result.metadata.auxiliary_files
+        assert len(result.metadata.log_files) == 1
+
+        # Make sure we didn't unpack any other archives by accident.
+        assert len(archive.archive_dirs) == num_archives
+
+    finally:
+        archive.cleanup()
+
+
+@pytest.mark.parametrize(
+    "result_files, num_archives",
+    [
+        [(Path(data_directory(), "Archives/5"),), 27],
+        [(Path(data_directory(), "Archives/5/Naphthalene.log"),), 27],
+        [(Path(data_directory(), "Archives/6"),), 28],
+        [(Path(data_directory(), "Archives/6/Naphthalene.log.zip"),), 28],
+        [(Path(data_directory(), "Archives/7"),), 1],
+        [(Path(data_directory(), "Archives/7/Naphthalene.log.zip"),), 1],
+    ]
+)
+def test_turbomole_archives(result_files, num_archives, digichem_options):
+    """
+    Can we parse from various archives?
+    """
+    try:
+        result, archive = parse_calculation(*result_files, options = digichem_options, keep_archive = True)
+        assert isinstance(result, Result_set)
+
+        # Check we have found the fchk.
+        assert "ground_state_cao_file" in result.metadata.auxiliary_files
+        assert len(result.metadata.log_files) == 13
+
+        # Make sure we didn't unpack any other archives by accident.
+        assert len(archive.archive_dirs) == num_archives
+
+    finally:
+        archive.cleanup()

digichem/test/test_result.py

@@ -208,7 +208,7 @@ def test_atoms(result_set):
     assert result_set.raw_atoms.element_dict['H'] == 8
     
     # Check mass.
-    assert result_set.raw_atoms.molar_mass == pytest.approx(128.1705)
+    assert result_set.raw_atoms.molar_mass == pytest.approx(128.174)
     
     # We don't check positions here because these can vary from calc to calc due to reorientation...
 

digichem/test/util.py

@@ -29,7 +29,8 @@ result_files = {
     "gaussian": [Path(data_directory(), datum) for datum in [
         'Naphthalene/Gaussian 16 Optimisation Frequencies PBE1PBE (GD3BJ) Toluene 6-31G(d,p)',
         'Naphthalene/Gaussian 16 Excited States TDA 10 Singlets 10 Triplets PBE1PBE (GD3BJ) Toluene 6-31G(d,p).tar.gz',
-        'Naphthalene/Gaussian 16 Excited States TDA Optimised S(1) PBE1PBE (GD3BJ) Toluene 6-31G(d,p).tar.gz',  
+        'Naphthalene/Gaussian 16 Excited States TDA Optimised S(1) PBE1PBE (GD3BJ) Toluene 6-31G(d,p).tar.gz',
+        'Pyridine/Gaussian 16 Excited States TDA Optimised S(1) PBE1PBE (GD3BJ) Toluene 6-31G(d,p).tar.gz'
     ]],
     "turbomole": [Path(data_directory(), datum) for datum in [
         'Naphthalene/Turbomole Optimisation ADC(2) cc-pVDZ.tar.gz',
@@ -64,6 +65,8 @@ def digichem_options(tmpdir_factory):
         ),
     ]
     config.logging['render_logging'] = True
+    # Set blender quality as low as feasible to shorten test time.
+    config.render['batoms']['render_samples'] = 1
     config.validate()
     return config
 

{digichem_core-6.1.0.dist-info → digichem_core-6.10.3.dist-info}/METADATA

@@ -1,6 +1,6 @@
-Metadata-Version: 2.3
+Metadata-Version: 2.4
 Name: digichem-core
-Version: 6.1.0
+Version: 6.10.3
 Summary: Open-source library for Digichem core components
 Project-URL: Homepage, https://github.com/Digichem-Project/digichem-core
 Project-URL: Documentation, https://doc.digi-chem.co.uk
@@ -38,6 +38,7 @@ Requires-Dist: pyyaml
 Requires-Dist: rdkit
 Requires-Dist: scipy
 Provides-Extra: test
+Requires-Dist: pyscf; extra == 'test'
 Requires-Dist: pytest; extra == 'test'
 Requires-Dist: pytest-lazy-fixture; extra == 'test'
 Description-Content-Type: text/markdown
@@ -97,4 +98,4 @@ Documentation coming soon.
 
 Digichem-core is licensed under the BSD-3-Clause license, but some files are licensed separately. See [COPYING.md](COPYING.md) for full details.
 
-The Digichem logo and branding is Copyright Digichem 2024, you may not use them in any way (although you are welcome to look at them).
+The Digichem logo and branding is Copyright Digichem 2025, you may not use them in any way (although you are welcome to look at them).

{digichem_core-6.1.0.dist-info → digichem_core-6.10.3.dist-info}/RECORD

@@ -1,12 +1,12 @@
-digichem/__init__.py,sha256=rZhxVHshLofYYXZTPgc8Y4rCNrpcbPVn8RKtn1Dut0o,2287
+digichem/__init__.py,sha256=luFQpfEPAH0YvnW2PNBB7mdfr8BOYNsDXzN8gSn5Yg4,2288
 digichem/basis.py,sha256=khzIS9A_w8QH2vsXctWr16Bw5TA84_9_Fo-vuveP_5w,4875
 digichem/datas.py,sha256=t2PuQFvPb55WO_qVF3Xz67XNodQDimqYD26VkRPEWLA,433
 digichem/log.py,sha256=tjl8Er16HUsAibBZGZMu8KyT0w53YM3u0Neh_l2jD9Q,6166
-digichem/memory.py,sha256=jfeb1AYMOdm22vSKMHf01IDzRJCCoDnowh_OB38VVNM,5375
+digichem/memory.py,sha256=_HJMwiElr0534lr3h17WwvXOi-DxCN-bAD1Ij8Lwg6U,5638
 digichem/translate.py,sha256=YKm7wko13A17zQJW8qOT52rzp9wDmR0GDzOepuzr75I,21326
 digichem/config/README,sha256=0y5sxYPAmpD3XNzgJrr-U8xmiQbheC8bz8lvnNmsNtc,180
 digichem/config/__init__.py,sha256=wXnmk1fuNZeHOKz06wBfTUkM8-XuW08F2H8QiHyS8Xs,227
-digichem/config/base.py,sha256=dd6ApHjM9UbkQ2wTDeMHaMwQkHlqvf35mdnb5HFLmcY,24585
+digichem/config/base.py,sha256=6K0iQYhxwQEcMdZX_lqxTJ1rrrGLRHU-uugj5D878Jw,25005
 digichem/config/locations.py,sha256=Jlvql0KJrJEIO_2U6BRS5bjHelKjGGIETR9hOuNe0K0,584
 digichem/config/parse.py,sha256=amJx89JXkkEyMMSYr5GvLFnLZO3hWahuZtNlx0F0PhA,2667
 digichem/config/util.py,sha256=i5NgxLPcLx1RM4bArog77hsHxkQmwlqyzJbDtrozBG0,4613
@@ -17,7 +17,8 @@ digichem/data/batoms/COPYING,sha256=cZepDmXS1dlBlf2hQ8Ez4mYUp1JkXhSISULqFMaU3-Y,
 digichem/data/batoms/LICENSE,sha256=ixuiBLtpoK3iv89l7ylKkg9rs2GzF9ukPH7ynZYzK5s,35148
 digichem/data/batoms/README,sha256=WqRkTUFuvleDNkwra2vPwuiHYy9YoRNcT82oke4MftM,224
 digichem/data/batoms/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-digichem/data/batoms/batoms-renderer.py,sha256=BPgxBH4BlBaKzH6UYU933hR60YNGWr5sT-a4FXXiOpw,14168
+digichem/data/batoms/batoms-renderer.py,sha256=7usmsEb1HeyZ4vbyv4HUU6mqWNIFlexARjBZ_rnwDjk,18910
+digichem/data/batoms/batoms_renderer.py,sha256=7usmsEb1HeyZ4vbyv4HUU6mqWNIFlexARjBZ_rnwDjk,18910
 digichem/data/config/digichem.yaml,sha256=UhPTEvVssN2FVNCakkwGxrUeD9hXLVO1urSmGdfDjn4,30360
 digichem/data/tachyon/COPYING.md,sha256=GRiBuwmAHaIlamBpWxTsyn_p04chI28RiRTAT3m8aXg,202
 digichem/data/tachyon/LICENSE,sha256=pZ-1ttB2_3CeqjwekQHX6jlPIeFvX32KbyLFNoUJMhc,1532
@@ -33,39 +34,40 @@ digichem/exception/__init__.py,sha256=CkTlww2tI3Cam58KcC39qe-5hxNPiNa6hRJGHZQPJq
 digichem/exception/base.py,sha256=aL_uEflTcRP-orNL_8RXizMVxXvTztpTDiqNmcVF2UE,4621
 digichem/exception/uncatchable.py,sha256=OXVkRbzsFc_uzQwCnhor3HTsZv4VuuwfZxNyiIIhgx0,2498
 digichem/file/__init__.py,sha256=vcDfoYlL0YbFcCyw-3D4SiGtA-hxkFKUtP30DO-JvqE,62
-digichem/file/base.py,sha256=UZ3CjXEEBOzIqnnnG90wWicGQoIAYgo7GJsWohuSYPc,17342
-digichem/file/cube.py,sha256=kvNnyKHs0c0L-7LnYggvil-ciDEwNWAhOZT2-KgyP5s,13759
+digichem/file/base.py,sha256=D9vnQpzVq7459VhH7AwkhIqN2gYQprFC7WkgKZGT0Pc,18025
+digichem/file/cube.py,sha256=C9wKnWkCnE6phI3X9xsWQr8209YgjEXGWGf_Bj_p3BY,20256
 digichem/file/fchk.py,sha256=tWhp0daZPMlYmqkGkidUFwVHTA-8wCUf6Py6CNeT7tk,4035
 digichem/file/prattle.py,sha256=LDayqA7TZVMJKekyl4laHePOCesfBcQ36ul0516OEfo,9927
-digichem/file/types.py,sha256=PoaCBL1fmyufduWSgBkIwnZhGPVTc06ru5YFvuvk4Ug,3533
+digichem/file/types.py,sha256=rLz88eFIv8uwK1jNEkQ9t9LTLTS38TbIhZ1rWC2SbvQ,3612
 digichem/image/__init__.py,sha256=T9fN41dV0oZ7dT_MES7iYaFdPgzZM5R5hhIvvhlY8U4,133
 digichem/image/base.py,sha256=6LGIYK2zB7lQxFhV5t2ZJPcpNMOqRv-JzrBJEeTF9Wg,5193
 digichem/image/excited_states.py,sha256=1YUa8KYXTvh_Vwl2DSaRwpIh15FtW18KpjLlnD8VTOk,14103
 digichem/image/graph.py,sha256=3wcembS3gcI5Ejq1lv4Sw1g_7s-fubDpiho_85kzkks,10880
 digichem/image/orbitals.py,sha256=UcPnOm3tQOdTegsVm_a7AizVe7OpBCz_4sve6u7jAvA,9705
-digichem/image/render.py,sha256=cL9UUHLNHbon7ayp_m0bNFwFXgW-MS9gOldh2r2oq28,26664
+digichem/image/render.py,sha256=fQu9QcuIolzoeMoaQPQo27Z-JEXUCQCWiSVWQgv2iG4,30470
 digichem/image/spectroscopy.py,sha256=wwguBYBwL8VNTJK5rBZbUiwaFHFLIaqBWYR3qbwDpAs,33567
 digichem/image/structure.py,sha256=gxgX5cXA3BaqBh5K7UPcVGWX-yG5kc6Robf5sWT1IYM,4900
-digichem/image/vmd.py,sha256=OqZJO08dpZWdqVav2-1GNxvxRmw6RdpF-jCvGS6wUpQ,39011
+digichem/image/vmd.py,sha256=GGE35qypgBbpadHo1M929czuxM0U4NRICPkltKWEojE,39305
 digichem/input/__init__.py,sha256=SxCeQkUNOalYu9oxhPGHQHX6s5CqBlSVuMUt7n-ywFw,165
 digichem/input/base.py,sha256=9nxut3IlvKSYCjRUzpi7SdlaO_4MU8KWAecV-z3T1jo,3082
-digichem/input/digichem_input.py,sha256=dHpapTmDbAk93ve7UcgmiXZzC2PShhcYMJ9BBQF1ces,19664
+digichem/input/digichem_input.py,sha256=GPex3A4KmdsNF9MbDHjiMhu4jo1tv6BjKvHnNDcz2p0,19703
 digichem/input/gaussian.py,sha256=ZwfCA0jgHcY8JVcyyKmnchU-OyQ26-8ynQJdeYtNT7A,5651
 digichem/misc/__init__.py,sha256=gRlflbkXYyKvqeQ2KTnNAdJ00S6Vhmk-tzSVCBSiWgk,162
 digichem/misc/argparse.py,sha256=AG33L7MCi-ftb4XnvndQb4hKcorzJxESAVB0HIZRlcw,1371
 digichem/misc/base.py,sha256=ZaeeLJrRZnF66bhkGdPvhsVGgxzcV_pneESQ1ReDedc,1884
-digichem/misc/io.py,sha256=7rBn7JL3NavlHoyQ158fdH-DjXN7a8Rv0ddHeEucwT0,8098
+digichem/misc/io.py,sha256=7Oqi7UQLwhCsVHdEN0n7Vubsbzk14fLSkAYXe4obPbQ,11007
 digichem/misc/layered_dict.py,sha256=Psf30UmHVHAE95RnFYiR2f7oaW05CsUhT4FtXhUtQcw,15561
 digichem/misc/text.py,sha256=FVcxf8ctt3D2yGFYgrZk3dpO48f_0aDhHiry_xGirD8,3673
 digichem/misc/time.py,sha256=Z7FWpkb8gqBHVMXdhFiBWn2VwmXuU9uaMxEKsfAH5Kw,2214
-digichem/parse/__init__.py,sha256=DRndmw3jzaN628wlcVxCHODb5vfJWfLoDEYFa2dD0hY,610
-digichem/parse/base.py,sha256=pcwY3INemv7taplzAm2HkwYaQEIvyVVCaeXFgGraa1w,7959
-digichem/parse/cclib.py,sha256=4-xRCUWj3kRs0MFmoHagbH_6veReKvyFwxNMAdIv0nA,5032
-digichem/parse/dump.py,sha256=SeQNvtWXG2ntiXz0d2W7Ust_P5Xmf0ft3yZ9pRFT3jQ,9552
+digichem/parse/__init__.py,sha256=SIAj7do6mXRNuOEkN691Nh-je2YlZ3qL6fxnjsTE6QY,867
+digichem/parse/base.py,sha256=RZOuGCmXk3CyVdK6-lev-DyYWe215JYRVA-SiiXS72E,8757
+digichem/parse/cclib.py,sha256=4j1RCMvEb31Lh9DncYgCbcs-u9gFq_z7RkfYLv9EW4w,9897
+digichem/parse/dump.py,sha256=wd1hW7xjjXNPmmf2t3DgtU8FkcTAqYkKbJYVt2NjPIQ,9567
 digichem/parse/gaussian.py,sha256=8Vs07MnlboZiJDJ41dtfRwE2UBHOiVixY3-mQrcoioc,5251
-digichem/parse/orca.py,sha256=rJ5Rln8mBB7XQZURf9ocwNg4DS1DDA8CaA22CKsugMg,4613
-digichem/parse/turbomole.py,sha256=Tvwp-o-XBG_FEFXpakfOFNi2kUrCbEL0aVF5mCSX6Xw,9198
-digichem/parse/util.py,sha256=tcjGVRDESBXEVn680wr3VdqLWj_WoinqXgDFFzBJU-o,25494
+digichem/parse/orca.py,sha256=QahMQh-rZphDzyM8Kn6xEbEB9imCWpKUhUmlOxpDio0,4680
+digichem/parse/pyscf.py,sha256=Io13LOxnkSZ1lKFu1tSFzkDZKmFRqDyOVMBesiQIb7o,1197
+digichem/parse/turbomole.py,sha256=WJIjayh0LnuYlJUjDrCkzGcGW1IGUbRgWuKfcVN5LeQ,9249
+digichem/parse/util.py,sha256=z_BS6z0KcecKfv6SBuYKpoCBuVwtsK5EkqGbfJn9fxk,28935
 digichem/result/__init__.py,sha256=FUNL2pc2bP3XNVFRrlyrTppVWEsPRHcThLiVytpsH84,222
 digichem/result/angle.py,sha256=jehU0dRN4nALvUFzIdkh4GGQORq4lgXre8ZfFQMzB94,5043
 digichem/result/atom.py,sha256=KnXtWPvKNYnzMAw3G8USNwnoJzurXFSQmG1_JYwt8pA,27977
@@ -73,15 +75,15 @@ digichem/result/base.py,sha256=SH4GAZt-6GsHihAUWLUXjnIhhp_jSmpebx2yJQkIr9M,9630
 digichem/result/dipole_moment.py,sha256=Pbx9o3j7ZQB5vtZlvt5yhLrvKTXpC69EGlhTXj00HT4,11075
 digichem/result/emission.py,sha256=0OPXNR1ZX9ALpjD0Ie5OkrOHNDDz6FsK3pK_0GyqqLI,19754
 digichem/result/energy.py,sha256=53Dm2kHA-x8KtDY3Wq52cPbpE5E01W1lQTNaLe0goZE,10851
-digichem/result/excited_state.py,sha256=gBPQsOxfdflyq8zJLKKyGgux01qS4O16GeW-Yjv8u_M,33930
+digichem/result/excited_state.py,sha256=N41Dm6r4C_C08jmcqiXZZdRoHGE2u9CfjTLNzLo8TAQ,34254
 digichem/result/ground_state.py,sha256=JMRBQ-MC2Ak8Ur-TXGzNkJtSVykkhswHPTOnttZFujE,3790
-digichem/result/metadata.py,sha256=ZfmXzXL6WFSFxe62TYlF5GEwzN3vWhD5iWorC3eZLV8,26890
+digichem/result/metadata.py,sha256=iHyJ0HGtdM-BodVTtE-Iy3_cOk5sYX5j0VufkWSmunA,39225
 digichem/result/multi.py,sha256=IzupKHMcXTf6AReeUCjY9Szy2b4TdOHVtC2Tlb9xg0o,4330
 digichem/result/nmr.py,sha256=u3qXZRrTBvUnfJexrtEHZLIyQ4dq_zFDXwcC2PoEGqQ,47263
 digichem/result/orbital.py,sha256=6BX4GfnLJRj_AZs75FWPLFX6r0z9OL0OSh1v8EOHqws,28271
-digichem/result/result.py,sha256=guhk_7oddxP2TPfSjalWBawp6Bde117m4YXt8LxpzAo,9712
+digichem/result/result.py,sha256=Ih7g-ByfRG3VBt0BB4n2Ub367NLjUCCbkmekQatOjr8,9789
 digichem/result/soc.py,sha256=HMtjf7p7AP31AlGO2hrJ1K_dv4-HWZH0YcpJVUVgHxc,9921
-digichem/result/spectroscopy.py,sha256=l36gpxLef9S-Gns9zf09-HQBALjnQEp0yEldztXw-1c,21328
+digichem/result/spectroscopy.py,sha256=9VV9xDEhzyF6S75MmI_c6U12U8dB1DsGKSInHAcqqRE,22978
 digichem/result/tdm.py,sha256=YHy3GBir537dqEFoPlGKGZUZ7Mt9Fue3ghZ-j_sZBqc,10778
 digichem/result/vibration.py,sha256=XXigp4ntsEOMjv9jTZNLPCj2obsdb3IMPf5xxHLhZH4,6431
 digichem/result/alignment/AA.py,sha256=957GtXeaioyH1T6cBjK6Sf-W8a_3K9vR5fi8wttkKhk,4627
@@ -90,22 +92,25 @@ digichem/result/alignment/FAP.py,sha256=so_eTIqdFIBVHinG_17tc4n-CS4A622r4RXndVkO
 digichem/result/alignment/__init__.py,sha256=9OLZUCENNfsPb-_BWpRKY1y0YwPTE-Lh2Au30RrExoU,88
 digichem/result/alignment/base.py,sha256=KY_uQxP5NYgU7hOW028FR63xqskf2I4-wnFC_YAVYJM,11811
 digichem/test/__init__.py,sha256=5rcWC-jYpwJf9DZD3RUzsrZtQXGre0oFnaE3xKiZYlY,116
-digichem/test/conftest.py,sha256=5_KcDWY_ZaSYgib-xlA4mvefTqjbAveipcm6ePtwQcw,124
+digichem/test/conftest.py,sha256=hy9geS4NwXOTrHGO-HnDP3hp_eoPGIToODBXBF3Kcuw,282
 digichem/test/test_basis.py,sha256=is1GdrWhmWJdA18fw1lagmbg8VGlX6_-LKOhjTcjHaQ,1720
 digichem/test/test_calculate.py,sha256=Zvon7TlmVLwIvtaXXMmWJrkvljJ9zWZge6zIyjbx_N0,1486
 digichem/test/test_config.py,sha256=JZGOpSAGQ70n4gGW4sCPCLycygtECOKejB9742nmnj0,2323
 digichem/test/test_cube.py,sha256=y1Cr0cz00pwSWT-z-PgUQAzp41Ttsk_Ti_eQXagzO1Q,14110
 digichem/test/test_exception.py,sha256=f-8XVQqq9gfJFpURjOoEfcC4pxieye8ZxvmguoN9QyY,530
 digichem/test/test_file.py,sha256=n2BJ55_AjNY7IGEjHjJJ-OhE4Lgn3pGyyyfnPIduges,3682
-digichem/test/test_image.py,sha256=x7ybEIeZg0E8ZQdkSzdy1cNWymYie6gWoTR8Q3ebcEQ,11516
+digichem/test/test_image.py,sha256=bGb6xdn4k2VxZlVef0HI2HPrQdxx5XUTMyl97iYzzT8,13598
 digichem/test/test_input.py,sha256=TLGFxsSYGKTUSO5fxjZN2VqzDZFP3AHlbrE2JGmnq8g,1787
-digichem/test/test_parsing.py,sha256=OAK3QJfHEehhhLF4Z75o5Fj-hKakfhrXtt5PRPnDY6c,3197
+digichem/test/test_memory.py,sha256=wKxAOtDm7d9aNbpgdgjacVPCBGdDUKx5f_3OGsGuWR0,582
+digichem/test/test_parsing.py,sha256=c-YV8TGp08P5d2acio_5cP-qXunpyMrs6pnB7MxZ1Ww,6312
 digichem/test/test_prattle.py,sha256=x-CeVX3Gbs5BHGndBGrtseGZwgUm3jamxstFijmKB5w,1033
-digichem/test/test_result.py,sha256=BPo9-weVCBL_0dgcETDdWkQ20msCSDTStZ7tPB1t55o,24328
+digichem/test/test_result.py,sha256=DmaAdSTGV6UoHigiy6P38cT3y4ef57Ji6Ot4m2BZfLs,24327
 digichem/test/test_translate.py,sha256=_3FkYottqHZGxMSTJkbcE8dQXhQlrNlVS0FjMopIwl4,3575
-digichem/test/util.py,sha256=R4lE1pg0SzpTbJIQnFh_ffeNb9jAnfFIhp-6F-_fX7Q,8576
-digichem_core-6.1.0.dist-info/METADATA,sha256=LnROFyuvQzGSNsT564mtd7xyCcONKXBDMUIuyFwGc48,4060
-digichem_core-6.1.0.dist-info/WHEEL,sha256=1yFddiXMmvYK7QYTqtRNtX66WJ0Mz8PYEiEUoOUUxRY,87
-digichem_core-6.1.0.dist-info/licenses/COPYING.md,sha256=d-yG6IJrlqLkuiuoOFe331YKzMRS05pnmk4e98gu9pQ,900
-digichem_core-6.1.0.dist-info/licenses/LICENSE,sha256=ZLlePQN2WLgdvmIGLEjjHtgIoneUGR2MgE9yjMg1JiY,1457
-digichem_core-6.1.0.dist-info/RECORD,,
+digichem/test/util.py,sha256=p7KgyR9VGPstD7y8FH0onIxgY4YCvSCmbtJ-kJggxeA,8798
+digichem/test/mock/cubegen,sha256=h2HvmW8YbmYDqycnfCJYstZ2yO1uUxErbCWFKgzXaJ8,6781858
+digichem/test/mock/formchk,sha256=KZWhyJtaMXAGX1Xlx7Ikw9gbncOqLrpYkynz9IMYUlY,756867
+digichem_core-6.10.3.dist-info/METADATA,sha256=kKKd8-ojAePA1PtA4225RZLPB0ntS2k8ddAGEQYkJjA,4099
+digichem_core-6.10.3.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
+digichem_core-6.10.3.dist-info/licenses/COPYING.md,sha256=d-yG6IJrlqLkuiuoOFe331YKzMRS05pnmk4e98gu9pQ,900
+digichem_core-6.10.3.dist-info/licenses/LICENSE,sha256=ZLlePQN2WLgdvmIGLEjjHtgIoneUGR2MgE9yjMg1JiY,1457
+digichem_core-6.10.3.dist-info/RECORD,,

{digichem_core-6.1.0.dist-info → digichem_core-6.10.3.dist-info}/WHEEL

@@ -1,4 +1,4 @@
 Wheel-Version: 1.0
-Generator: hatchling 1.25.0
+Generator: hatchling 1.27.0
 Root-Is-Purelib: true
 Tag: py3-none-any