digichem-core 7.0.4__py3-none-any.whl → 7.3.0__py3-none-any.whl

digichem/test/test_input.py

@@ -4,7 +4,7 @@ import pytest
 from pathlib import Path
 
 from digichem.test.util import pyridine_si_v2, pyridine_si_v1, pyridine_cml,\
-    result_files, ethane_xyz, benzene_cdx, cyclopentane_com
+    result_files, ethane_xyz, benzene_cdx, cyclopentane_com, cyclopentane_iso_com
 from digichem.input.digichem_input import si_from_file
 
 @pytest.mark.parametrize("file_path", [
@@ -66,6 +66,7 @@ def test_si_history(file_path, sha):
 
 @pytest.mark.parametrize("file_path, format", [
     (cyclopentane_com, "mol"),
+    (cyclopentane_iso_com, "mol"),
     (ethane_xyz, "cml"),
     (benzene_cdx, "xyz"),
     (result_files['gaussian'][0], "com")

digichem/test/test_result.py

@@ -465,8 +465,8 @@ def test_nmr_h_isotope_options(orca_nmr_result):
     # Check we have the right options set for H.
     options = orca_nmr_result.nmr.spectrometer.isotope_options(1, 1)
     assert options['frequency'] == 400
-    assert options['fwhm'] == 0.005
-    assert options['gaussian_resolution'] == 0.0005
+    assert options['fwhm'] == 0.0015
+    assert options['gaussian_resolution'] == 0.0001
     assert options['coupling_filter'] == 0.001
     assert options['pre_merge'] == 0.0005
 

digichem/test/util.py

@@ -18,6 +18,7 @@ def data_directory():
 benzene_cdx = Path(data_directory(), "Input", "Benzene.cdx")
 pyridine_cml = Path(data_directory(), "Input", "Pyridine.cml")
 cyclopentane_com = Path(data_directory(), "Input", "Cyclopentane.com")
+cyclopentane_iso_com = Path(data_directory(), "Input", "Cyclopentane_iso.com")
 water_xyz = Path(data_directory(), "Input", "Water.xyz")
 ethane_xyz = Path(data_directory(), "Input", "Ethane.xyz")
 pyridine_si_v2 = Path(data_directory(), "Input/Pyridine.v2.si")

{digichem_core-7.0.4.dist-info → digichem_core-7.3.0.dist-info}/METADATA

@@ -1,12 +1,12 @@
 Metadata-Version: 2.4
 Name: digichem-core
-Version: 7.0.4
+Version: 7.3.0
 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
 Project-URL: Issues, https://github.com/Digichem-Project/digichem-core/issues
 Author-email: "Oliver S. Lee" <osl@digi-chem.ac.uk>
-License: Copyright 2024 Digichem
+License: Copyright 2026 Digichem
         
         Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met:
         
@@ -52,7 +52,7 @@ Welcome to Digichem: the computational chemistry management suite!
 This is Digichem-core, the open-source library for Digichem. If you are looking to build your own computational workflows using the tools that Digichem has to offer, then you have come to the right place.
 
  - Alternatively, if you are looking for the full Digichem program, try [Build-boy](https://github.com/Digichem-Project/build-boy)
- - If you'd like more information on the Digichem project, check out the [website](https://www.digi-chem.co.uk)
+ - If you'd like more information on the Digichem project, check out the [website](https://digi-chem.co.uk)
 
 ## Documentation
 

{digichem_core-7.0.4.dist-info → digichem_core-7.3.0.dist-info}/RECORD

@@ -1,12 +1,12 @@
-digichem/__init__.py,sha256=ipa3qxk5DN3TQ-L8YfzZnk7lQGxUWAHAdmNudIVT4nM,2287
+digichem/__init__.py,sha256=KCCGEdjNGje8j9rag_4A1HgVuiokD86P25UF434ndJo,1934
 digichem/basis.py,sha256=khzIS9A_w8QH2vsXctWr16Bw5TA84_9_Fo-vuveP_5w,4875
-digichem/datas.py,sha256=t2PuQFvPb55WO_qVF3Xz67XNodQDimqYD26VkRPEWLA,433
+digichem/datas.py,sha256=I1yaPZ5nwKRFkwibqLd3kDw3s4mMkSzAjLqXCDwdqUw,473
 digichem/log.py,sha256=tjl8Er16HUsAibBZGZMu8KyT0w53YM3u0Neh_l2jD9Q,6166
 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=_ViUdljCObLGPzsqEFwqCKzbHRly3nPzALvRcJXW_U8,26036
+digichem/config/base.py,sha256=hJMeUMz1Y_D9aLMCQij7ccV6K85Y0ougAfqhqF6DSOA,26039
 digichem/config/locations.py,sha256=Jlvql0KJrJEIO_2U6BRS5bjHelKjGGIETR9hOuNe0K0,584
 digichem/config/parse.py,sha256=amJx89JXkkEyMMSYr5GvLFnLZO3hWahuZtNlx0F0PhA,2667
 digichem/config/util.py,sha256=E-5He3AbrwHNHFbBdfNMOimaDPXqtAi96l-4Acmn08o,4611
@@ -44,46 +44,48 @@ 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=fQu9QcuIolzoeMoaQPQo27Z-JEXUCQCWiSVWQgv2iG4,30470
-digichem/image/spectroscopy.py,sha256=fgrLGL1BSUHUmYMWpSSgAbNTu6uzmYxj5a9U94QL0fQ,33892
+digichem/image/render.py,sha256=vWBJS7W5yn2suwHrf2dqezyahpJb-Qvs8cLDQKv0g0k,30571
+digichem/image/spectroscopy.py,sha256=lB7O8QxeV0-B_jasr51XvBozfBjCOWwNgDW74HMxbqs,33998
 digichem/image/structure.py,sha256=gxgX5cXA3BaqBh5K7UPcVGWX-yG5kc6Robf5sWT1IYM,4900
 digichem/image/vmd.py,sha256=GGE35qypgBbpadHo1M929czuxM0U4NRICPkltKWEojE,39305
-digichem/input/__init__.py,sha256=DJMFLt-p2DZaTdvk2zIR6gdUepsa1n0e2_mk-BB45Sk,179
+digichem/input/__init__.py,sha256=unPAMm8CnD-UU0nIfc1_yX8uFNm63SksGO7POlIdiCY,197
 digichem/input/base.py,sha256=9nxut3IlvKSYCjRUzpi7SdlaO_4MU8KWAecV-z3T1jo,3082
-digichem/input/digichem_input.py,sha256=kAoLmphdIHLB4RoxHTXohTcL-L5iaYSl8peIR3vJPx8,19628
-digichem/input/gaussian.py,sha256=ZwfCA0jgHcY8JVcyyKmnchU-OyQ26-8ynQJdeYtNT7A,5651
+digichem/input/digichem_input.py,sha256=zSM1w9ZbT_ncLzPwhBzAsjDE5Z4ZsXBBWfHz1EdFr1c,20751
+digichem/input/gaussian.py,sha256=W3JqRdsfebs_2G3grlYRv_dR1FsTBbf8YrxCNGwSd0U,6963
 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=7Oqi7UQLwhCsVHdEN0n7Vubsbzk14fLSkAYXe4obPbQ,11007
+digichem/misc/base.py,sha256=X75sM4X9aCQlzg8SrOnEr7GPFQkLBlaRXiE9tj8xj5o,2189
+digichem/misc/io.py,sha256=Qzum8Lnc0EX0Ns90SllVDMM8zCJHZIextNqeUqsNrYQ,11172
 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=SIAj7do6mXRNuOEkN691Nh-je2YlZ3qL6fxnjsTE6QY,867
-digichem/parse/base.py,sha256=HV7dmHz2VqrVc2umlB93aZwe8thIqpWwrNuXKb7M0KI,8778
-digichem/parse/cclib.py,sha256=fwWtKPisNA9AYSgRnyC5D6A_CTIWf-2tGWdPzYwNg6o,10084
+digichem/parse/base.py,sha256=tuO9zW7JnX3L6dOHjgEkJ0FwYGmT4rDYSl1ppWqUIQI,13618
+digichem/parse/cclib.py,sha256=Ppw_3Y2GEk8p93Leqtv5GXH5ImgfEDN1OiuSA2N6ooI,6048
+digichem/parse/censo.py,sha256=MqQVosa71td6w-b7HVa01iw7ShmGP_iVzUXoN7hI4uE,6053
+digichem/parse/crest.py,sha256=AoPom9ihVyeDBB1ICC59L6JInNYYlmhKRHtDi5voYek,3632
 digichem/parse/dump.py,sha256=PnVwas1sFZTG9dgjAn7VLxQ8gSzTNllE-tx_PXh51DI,9332
-digichem/parse/gaussian.py,sha256=TWrNIBrxm9bgKupX6J_9beAFp-4QL57hPOo3pPyjIRA,5279
+digichem/parse/gaussian.py,sha256=VaL0eotz2_b-OsWfzQioFU9JDDd3lYElrkXpLEy78fE,5344
 digichem/parse/orca.py,sha256=QahMQh-rZphDzyM8Kn6xEbEB9imCWpKUhUmlOxpDio0,4680
-digichem/parse/pyscf.py,sha256=Io13LOxnkSZ1lKFu1tSFzkDZKmFRqDyOVMBesiQIb7o,1197
+digichem/parse/pyscf.py,sha256=I_b4vYzjNlZaaZL_X3CVlwDI73hb5mSHeliIpVR3LN0,1466
 digichem/parse/turbomole.py,sha256=dulO8Y5txEABnK4Ybbp97KwOmnCrJMVSJSI9427SVIo,9133
 digichem/parse/util.py,sha256=QSxrRN3HFllVlsWqzTC4EKjj9w7t4kFbXuvhsMTpLIY,28930
 digichem/result/__init__.py,sha256=FUNL2pc2bP3XNVFRrlyrTppVWEsPRHcThLiVytpsH84,222
 digichem/result/angle.py,sha256=jehU0dRN4nALvUFzIdkh4GGQORq4lgXre8ZfFQMzB94,5043
-digichem/result/atom.py,sha256=ZJqUj7kUAZGgzzt9P1CCjC-wyRBL26YJNzFDyOWD_gc,27990
+digichem/result/atom.py,sha256=y88x3tCnpR1nlOLqrkRMAPsyxaDbpf0LUQMa2dxSbY0,28439
 digichem/result/base.py,sha256=Lahahog9EHEQFP--DClyhiFIoJ0bRFJN37GH-Z2Nu2c,11615
 digichem/result/dipole_moment.py,sha256=1Z0qksmk7HYyov7318zWJQVXvteCo59DCCXd2rT2-hg,11082
 digichem/result/emission.py,sha256=XsyOgMtxV6wg9iBpPK-3WSbcIh6ohlZtGybMkuZaEbY,19785
 digichem/result/energy.py,sha256=iboiQF5Twa-TU9b_Utxg5B5U7RmL3LHtRp6XzmQHG0o,10899
 digichem/result/excited_state.py,sha256=FtQuW3R6yMCJMXmqxutwIleyYWqzDBgQ6O36sjWCSq0,34592
 digichem/result/ground_state.py,sha256=B8lOalD90uNq_pMHy0JhwYYY3rlWpcFlOHPLSO5CjhQ,3804
-digichem/result/metadata.py,sha256=Aak2tviK2HXfbr2m97AbNW1myfWVsSBwgT1ISLRKG88,38602
+digichem/result/metadata.py,sha256=JCz1NYiwhmVPQ3dQVTEQchfRo25QJ1pjO83HcaPs-Ng,38703
 digichem/result/multi.py,sha256=IzupKHMcXTf6AReeUCjY9Szy2b4TdOHVtC2Tlb9xg0o,4330
-digichem/result/nmr.py,sha256=oVye1S0gmZmvoOBLyaUHe7k8Oiu7LjkaRcss__Fr5Qc,47784
+digichem/result/nmr.py,sha256=vvhfVQSsi3fQ1VU_5POAUvwsJuN7XFidLkpmZy4UBzQ,50659
 digichem/result/orbital.py,sha256=8oMAtYSi8hYWWsjXJC2z5UAA47h0axM24ALqIo7yxFY,28292
 digichem/result/result.py,sha256=92ZszBIHYOYAJx7s-bIggrUnPo5AgQjtT-bi-tp0Jq4,9861
 digichem/result/soc.py,sha256=bvz3qhpW5VjTM9c9fnLFX0XAggncT3osZxl_syxejSM,9942
-digichem/result/spectroscopy.py,sha256=Au3qMGgWPL3ZpfubFRBZuKEsYXA6kdQwBSWbgSf7P40,23080
+digichem/result/spectroscopy.py,sha256=XzJR2xF6QljXp0YNP0G8WjuN3JZjE1_ccrfcUeMxgh0,23071
 digichem/result/tdm.py,sha256=B5LEB_Rx-8z_5tjPfNj-Od1hu2QspLolqAJC1DLy0Fk,10809
 digichem/result/vibration.py,sha256=bKskcbis2L8mvs8xzzG9qBNXKIK8RN0-g_mpyw1Wric,6631
 digichem/result/alignment/AA.py,sha256=957GtXeaioyH1T6cBjK6Sf-W8a_3K9vR5fi8wttkKhk,4627
@@ -100,17 +102,17 @@ digichem/test/test_cube.py,sha256=y1Cr0cz00pwSWT-z-PgUQAzp41Ttsk_Ti_eQXagzO1Q,14
 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=bGb6xdn4k2VxZlVef0HI2HPrQdxx5XUTMyl97iYzzT8,13598
-digichem/test/test_input.py,sha256=wOxaym4Y64t-QDHZ88ne4BZjqLjwXOQM_PxTMeInJpk,2259
+digichem/test/test_input.py,sha256=TIYfWYAnVQ-Qo8EZakRK2DSZdHpDB3afIX3mFVuY244,2316
 digichem/test/test_memory.py,sha256=wKxAOtDm7d9aNbpgdgjacVPCBGdDUKx5f_3OGsGuWR0,582
 digichem/test/test_parsing.py,sha256=4cU8SJtGmF6WobVSYtFrG9DBNAxXBL-Xe_GKP1eg7kc,6656
 digichem/test/test_prattle.py,sha256=dlBd38vOcF4blfBqjr6uABc6aEWdLdTSdAc08XniWGs,1865
-digichem/test/test_result.py,sha256=DmaAdSTGV6UoHigiy6P38cT3y4ef57Ji6Ot4m2BZfLs,24327
+digichem/test/test_result.py,sha256=p71z2AxKr0mDI6hMSW4t3pXJQs53IutLXqVT0RNh95A,24328
 digichem/test/test_translate.py,sha256=_3FkYottqHZGxMSTJkbcE8dQXhQlrNlVS0FjMopIwl4,3575
-digichem/test/util.py,sha256=p7KgyR9VGPstD7y8FH0onIxgY4YCvSCmbtJ-kJggxeA,8798
+digichem/test/util.py,sha256=p1NfdSunB6WJM4BknyTDld7fGYWuvi2kHPu7pZcL9zE,8877
 digichem/test/mock/cubegen,sha256=h2HvmW8YbmYDqycnfCJYstZ2yO1uUxErbCWFKgzXaJ8,6781858
 digichem/test/mock/formchk,sha256=KZWhyJtaMXAGX1Xlx7Ikw9gbncOqLrpYkynz9IMYUlY,756867
-digichem_core-7.0.4.dist-info/METADATA,sha256=1gCgEIw92SCdE5UlvMBmkvEjASYpvU-mLI0-mX6_Oa0,4098
-digichem_core-7.0.4.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
-digichem_core-7.0.4.dist-info/licenses/COPYING.md,sha256=d-yG6IJrlqLkuiuoOFe331YKzMRS05pnmk4e98gu9pQ,900
-digichem_core-7.0.4.dist-info/licenses/LICENSE,sha256=ZLlePQN2WLgdvmIGLEjjHtgIoneUGR2MgE9yjMg1JiY,1457
-digichem_core-7.0.4.dist-info/RECORD,,
+digichem_core-7.3.0.dist-info/METADATA,sha256=3hH0iNtlNMF3mYeNjZbEUl9wcEXW-_UbCuX-1PbhJ_w,4094
+digichem_core-7.3.0.dist-info/WHEEL,sha256=WLgqFyCfm_KASv4WHyYy0P3pM_m7J5L9k2skdKLirC8,87
+digichem_core-7.3.0.dist-info/licenses/COPYING.md,sha256=d-yG6IJrlqLkuiuoOFe331YKzMRS05pnmk4e98gu9pQ,900
+digichem_core-7.3.0.dist-info/licenses/LICENSE,sha256=b5-PNaQU9yZMNyXZKh5uzESv3Sb-bFhsXknE3B3UpMA,1457
+digichem_core-7.3.0.dist-info/RECORD,,

{digichem_core-7.0.4.dist-info → digichem_core-7.3.0.dist-info}/WHEEL

@@ -1,4 +1,4 @@
 Wheel-Version: 1.0
-Generator: hatchling 1.27.0
+Generator: hatchling 1.28.0
 Root-Is-Purelib: true
 Tag: py3-none-any

{digichem_core-7.0.4.dist-info → digichem_core-7.3.0.dist-info}/licenses/LICENSE

@@ -1,4 +1,4 @@
-Copyright 2024 Digichem
+Copyright 2026 Digichem
 
 Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: