digichem-core 6.10.3__py3-none-any.whl → 7.0.0__py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (37) hide show
  1. digichem/__init__.py +2 -2
  2. digichem/config/base.py +10 -1
  3. digichem/config/util.py +3 -2
  4. digichem/file/prattle.py +9 -7
  5. digichem/image/spectroscopy.py +17 -4
  6. digichem/input/__init__.py +1 -1
  7. digichem/input/digichem_input.py +39 -34
  8. digichem/parse/base.py +8 -6
  9. digichem/parse/cclib.py +10 -6
  10. digichem/parse/dump.py +31 -35
  11. digichem/parse/gaussian.py +2 -2
  12. digichem/parse/turbomole.py +2 -3
  13. digichem/parse/util.py +6 -5
  14. digichem/result/alignment/base.py +2 -2
  15. digichem/result/atom.py +4 -4
  16. digichem/result/base.py +53 -5
  17. digichem/result/dipole_moment.py +1 -1
  18. digichem/result/emission.py +5 -5
  19. digichem/result/energy.py +8 -8
  20. digichem/result/excited_state.py +20 -13
  21. digichem/result/ground_state.py +2 -2
  22. digichem/result/metadata.py +12 -21
  23. digichem/result/nmr.py +37 -28
  24. digichem/result/orbital.py +3 -3
  25. digichem/result/result.py +14 -14
  26. digichem/result/soc.py +3 -3
  27. digichem/result/spectroscopy.py +5 -4
  28. digichem/result/tdm.py +5 -5
  29. digichem/result/vibration.py +15 -6
  30. digichem/test/test_input.py +17 -3
  31. digichem/test/test_parsing.py +9 -0
  32. digichem/test/test_prattle.py +31 -2
  33. {digichem_core-6.10.3.dist-info → digichem_core-7.0.0.dist-info}/METADATA +1 -1
  34. {digichem_core-6.10.3.dist-info → digichem_core-7.0.0.dist-info}/RECORD +37 -37
  35. {digichem_core-6.10.3.dist-info → digichem_core-7.0.0.dist-info}/WHEEL +0 -0
  36. {digichem_core-6.10.3.dist-info → digichem_core-7.0.0.dist-info}/licenses/COPYING.md +0 -0
  37. {digichem_core-6.10.3.dist-info → digichem_core-7.0.0.dist-info}/licenses/LICENSE +0 -0
{digichem_core-6.10.3.dist-info → digichem_core-7.0.0.dist-info}/RECORD RENAMED
@@ -1,4 +1,4 @@
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- digichem/__init__.py,sha256=luFQpfEPAH0YvnW2PNBB7mdfr8BOYNsDXzN8gSn5Yg4,2288
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+ digichem/__init__.py,sha256=xXiF18dE2K2qQCknOTMhJtbqi2ZYNp6nGJtkWydiXvQ,2287
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  digichem/basis.py,sha256=khzIS9A_w8QH2vsXctWr16Bw5TA84_9_Fo-vuveP_5w,4875
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  digichem/datas.py,sha256=t2PuQFvPb55WO_qVF3Xz67XNodQDimqYD26VkRPEWLA,433
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  digichem/log.py,sha256=tjl8Er16HUsAibBZGZMu8KyT0w53YM3u0Neh_l2jD9Q,6166
@@ -6,10 +6,10 @@ digichem/memory.py,sha256=_HJMwiElr0534lr3h17WwvXOi-DxCN-bAD1Ij8Lwg6U,5638
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  digichem/translate.py,sha256=YKm7wko13A17zQJW8qOT52rzp9wDmR0GDzOepuzr75I,21326
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  digichem/config/README,sha256=0y5sxYPAmpD3XNzgJrr-U8xmiQbheC8bz8lvnNmsNtc,180
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  digichem/config/__init__.py,sha256=wXnmk1fuNZeHOKz06wBfTUkM8-XuW08F2H8QiHyS8Xs,227
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- digichem/config/base.py,sha256=6K0iQYhxwQEcMdZX_lqxTJ1rrrGLRHU-uugj5D878Jw,25005
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+ digichem/config/base.py,sha256=H1hHx8zh3J7PvfOpk9FAwDN_mvxPDNH_bb_1lbsmpuE,26017
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  digichem/config/locations.py,sha256=Jlvql0KJrJEIO_2U6BRS5bjHelKjGGIETR9hOuNe0K0,584
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  digichem/config/parse.py,sha256=amJx89JXkkEyMMSYr5GvLFnLZO3hWahuZtNlx0F0PhA,2667
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- digichem/config/util.py,sha256=i5NgxLPcLx1RM4bArog77hsHxkQmwlqyzJbDtrozBG0,4613
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+ digichem/config/util.py,sha256=E-5He3AbrwHNHFbBdfNMOimaDPXqtAi96l-4Acmn08o,4611
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  digichem/data/README,sha256=0e46Uh0FmsWRlzx-F18cbBQXy-Lo8iJfD6Hye0c9EIU,207
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  digichem/data/functionals.csv,sha256=fIuNpFLT64B3PTqmNsj5IP6RSRw8PB5y_L9MpgoBo0w,281
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  digichem/data/solvents.csv,sha256=O1-Sv3KCayPvnuD9lviDK-YIolome0JxoBfjD784Kqs,4640
@@ -37,7 +37,7 @@ digichem/file/__init__.py,sha256=vcDfoYlL0YbFcCyw-3D4SiGtA-hxkFKUtP30DO-JvqE,62
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  digichem/file/base.py,sha256=D9vnQpzVq7459VhH7AwkhIqN2gYQprFC7WkgKZGT0Pc,18025
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  digichem/file/cube.py,sha256=C9wKnWkCnE6phI3X9xsWQr8209YgjEXGWGf_Bj_p3BY,20256
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  digichem/file/fchk.py,sha256=tWhp0daZPMlYmqkGkidUFwVHTA-8wCUf6Py6CNeT7tk,4035
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- digichem/file/prattle.py,sha256=LDayqA7TZVMJKekyl4laHePOCesfBcQ36ul0516OEfo,9927
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+ digichem/file/prattle.py,sha256=T30754MjF56FFOrKseBRvxYnqILZ5-Emv9SNMZC1EBU,9947
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  digichem/file/types.py,sha256=rLz88eFIv8uwK1jNEkQ9t9LTLTS38TbIhZ1rWC2SbvQ,3612
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  digichem/image/__init__.py,sha256=T9fN41dV0oZ7dT_MES7iYaFdPgzZM5R5hhIvvhlY8U4,133
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  digichem/image/base.py,sha256=6LGIYK2zB7lQxFhV5t2ZJPcpNMOqRv-JzrBJEeTF9Wg,5193
@@ -45,12 +45,12 @@ digichem/image/excited_states.py,sha256=1YUa8KYXTvh_Vwl2DSaRwpIh15FtW18KpjLlnD8V
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  digichem/image/graph.py,sha256=3wcembS3gcI5Ejq1lv4Sw1g_7s-fubDpiho_85kzkks,10880
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  digichem/image/orbitals.py,sha256=UcPnOm3tQOdTegsVm_a7AizVe7OpBCz_4sve6u7jAvA,9705
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  digichem/image/render.py,sha256=fQu9QcuIolzoeMoaQPQo27Z-JEXUCQCWiSVWQgv2iG4,30470
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- digichem/image/spectroscopy.py,sha256=wwguBYBwL8VNTJK5rBZbUiwaFHFLIaqBWYR3qbwDpAs,33567
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+ digichem/image/spectroscopy.py,sha256=fgrLGL1BSUHUmYMWpSSgAbNTu6uzmYxj5a9U94QL0fQ,33892
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  digichem/image/structure.py,sha256=gxgX5cXA3BaqBh5K7UPcVGWX-yG5kc6Robf5sWT1IYM,4900
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  digichem/image/vmd.py,sha256=GGE35qypgBbpadHo1M929czuxM0U4NRICPkltKWEojE,39305
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- digichem/input/__init__.py,sha256=SxCeQkUNOalYu9oxhPGHQHX6s5CqBlSVuMUt7n-ywFw,165
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+ digichem/input/__init__.py,sha256=DJMFLt-p2DZaTdvk2zIR6gdUepsa1n0e2_mk-BB45Sk,179
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  digichem/input/base.py,sha256=9nxut3IlvKSYCjRUzpi7SdlaO_4MU8KWAecV-z3T1jo,3082
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- digichem/input/digichem_input.py,sha256=GPex3A4KmdsNF9MbDHjiMhu4jo1tv6BjKvHnNDcz2p0,19703
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+ digichem/input/digichem_input.py,sha256=kAoLmphdIHLB4RoxHTXohTcL-L5iaYSl8peIR3vJPx8,19628
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  digichem/input/gaussian.py,sha256=ZwfCA0jgHcY8JVcyyKmnchU-OyQ26-8ynQJdeYtNT7A,5651
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  digichem/misc/__init__.py,sha256=gRlflbkXYyKvqeQ2KTnNAdJ00S6Vhmk-tzSVCBSiWgk,162
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  digichem/misc/argparse.py,sha256=AG33L7MCi-ftb4XnvndQb4hKcorzJxESAVB0HIZRlcw,1371
@@ -60,37 +60,37 @@ digichem/misc/layered_dict.py,sha256=Psf30UmHVHAE95RnFYiR2f7oaW05CsUhT4FtXhUtQcw
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  digichem/misc/time.py,sha256=Z7FWpkb8gqBHVMXdhFiBWn2VwmXuU9uaMxEKsfAH5Kw,2214
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  digichem/parse/__init__.py,sha256=SIAj7do6mXRNuOEkN691Nh-je2YlZ3qL6fxnjsTE6QY,867
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- digichem/parse/base.py,sha256=RZOuGCmXk3CyVdK6-lev-DyYWe215JYRVA-SiiXS72E,8757
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- digichem/parse/cclib.py,sha256=4j1RCMvEb31Lh9DncYgCbcs-u9gFq_z7RkfYLv9EW4w,9897
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- digichem/parse/dump.py,sha256=wd1hW7xjjXNPmmf2t3DgtU8FkcTAqYkKbJYVt2NjPIQ,9567
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- digichem/parse/gaussian.py,sha256=8Vs07MnlboZiJDJ41dtfRwE2UBHOiVixY3-mQrcoioc,5251
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+ digichem/parse/base.py,sha256=HV7dmHz2VqrVc2umlB93aZwe8thIqpWwrNuXKb7M0KI,8778
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+ digichem/parse/cclib.py,sha256=fwWtKPisNA9AYSgRnyC5D6A_CTIWf-2tGWdPzYwNg6o,10084
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+ digichem/parse/dump.py,sha256=PnVwas1sFZTG9dgjAn7VLxQ8gSzTNllE-tx_PXh51DI,9332
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+ digichem/parse/gaussian.py,sha256=TWrNIBrxm9bgKupX6J_9beAFp-4QL57hPOo3pPyjIRA,5279
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  digichem/parse/orca.py,sha256=QahMQh-rZphDzyM8Kn6xEbEB9imCWpKUhUmlOxpDio0,4680
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  digichem/parse/pyscf.py,sha256=Io13LOxnkSZ1lKFu1tSFzkDZKmFRqDyOVMBesiQIb7o,1197
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- digichem/parse/turbomole.py,sha256=WJIjayh0LnuYlJUjDrCkzGcGW1IGUbRgWuKfcVN5LeQ,9249
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- digichem/parse/util.py,sha256=z_BS6z0KcecKfv6SBuYKpoCBuVwtsK5EkqGbfJn9fxk,28935
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+ digichem/parse/turbomole.py,sha256=dulO8Y5txEABnK4Ybbp97KwOmnCrJMVSJSI9427SVIo,9133
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+ digichem/parse/util.py,sha256=QSxrRN3HFllVlsWqzTC4EKjj9w7t4kFbXuvhsMTpLIY,28930
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- digichem/result/atom.py,sha256=KnXtWPvKNYnzMAw3G8USNwnoJzurXFSQmG1_JYwt8pA,27977
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- digichem/result/base.py,sha256=SH4GAZt-6GsHihAUWLUXjnIhhp_jSmpebx2yJQkIr9M,9630
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- digichem/result/dipole_moment.py,sha256=Pbx9o3j7ZQB5vtZlvt5yhLrvKTXpC69EGlhTXj00HT4,11075
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- digichem/result/emission.py,sha256=0OPXNR1ZX9ALpjD0Ie5OkrOHNDDz6FsK3pK_0GyqqLI,19754
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- digichem/result/energy.py,sha256=53Dm2kHA-x8KtDY3Wq52cPbpE5E01W1lQTNaLe0goZE,10851
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- digichem/result/excited_state.py,sha256=N41Dm6r4C_C08jmcqiXZZdRoHGE2u9CfjTLNzLo8TAQ,34254
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- digichem/result/ground_state.py,sha256=JMRBQ-MC2Ak8Ur-TXGzNkJtSVykkhswHPTOnttZFujE,3790
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- digichem/result/metadata.py,sha256=iHyJ0HGtdM-BodVTtE-Iy3_cOk5sYX5j0VufkWSmunA,39225
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+ digichem/result/atom.py,sha256=ZJqUj7kUAZGgzzt9P1CCjC-wyRBL26YJNzFDyOWD_gc,27990
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+ digichem/result/base.py,sha256=Lahahog9EHEQFP--DClyhiFIoJ0bRFJN37GH-Z2Nu2c,11615
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+ digichem/result/dipole_moment.py,sha256=1Z0qksmk7HYyov7318zWJQVXvteCo59DCCXd2rT2-hg,11082
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+ digichem/result/emission.py,sha256=XsyOgMtxV6wg9iBpPK-3WSbcIh6ohlZtGybMkuZaEbY,19785
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+ digichem/result/energy.py,sha256=iboiQF5Twa-TU9b_Utxg5B5U7RmL3LHtRp6XzmQHG0o,10899
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+ digichem/result/excited_state.py,sha256=Auslt_gYx_aiuiqdIMv7t04zTTvWolA6Mnzy4TKWNYY,34563
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+ digichem/result/ground_state.py,sha256=B8lOalD90uNq_pMHy0JhwYYY3rlWpcFlOHPLSO5CjhQ,3804
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+ digichem/result/metadata.py,sha256=Aak2tviK2HXfbr2m97AbNW1myfWVsSBwgT1ISLRKG88,38602
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- digichem/result/nmr.py,sha256=u3qXZRrTBvUnfJexrtEHZLIyQ4dq_zFDXwcC2PoEGqQ,47263
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- digichem/result/orbital.py,sha256=6BX4GfnLJRj_AZs75FWPLFX6r0z9OL0OSh1v8EOHqws,28271
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- digichem/result/result.py,sha256=Ih7g-ByfRG3VBt0BB4n2Ub367NLjUCCbkmekQatOjr8,9789
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- digichem/result/soc.py,sha256=HMtjf7p7AP31AlGO2hrJ1K_dv4-HWZH0YcpJVUVgHxc,9921
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- digichem/result/spectroscopy.py,sha256=9VV9xDEhzyF6S75MmI_c6U12U8dB1DsGKSInHAcqqRE,22978
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- digichem/result/tdm.py,sha256=YHy3GBir537dqEFoPlGKGZUZ7Mt9Fue3ghZ-j_sZBqc,10778
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- digichem/result/vibration.py,sha256=XXigp4ntsEOMjv9jTZNLPCj2obsdb3IMPf5xxHLhZH4,6431
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+ digichem/result/nmr.py,sha256=oVye1S0gmZmvoOBLyaUHe7k8Oiu7LjkaRcss__Fr5Qc,47784
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+ digichem/result/orbital.py,sha256=8oMAtYSi8hYWWsjXJC2z5UAA47h0axM24ALqIo7yxFY,28292
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+ digichem/result/result.py,sha256=92ZszBIHYOYAJx7s-bIggrUnPo5AgQjtT-bi-tp0Jq4,9861
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+ digichem/result/soc.py,sha256=bvz3qhpW5VjTM9c9fnLFX0XAggncT3osZxl_syxejSM,9942
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+ digichem/result/spectroscopy.py,sha256=Au3qMGgWPL3ZpfubFRBZuKEsYXA6kdQwBSWbgSf7P40,23080
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+ digichem/result/tdm.py,sha256=B5LEB_Rx-8z_5tjPfNj-Od1hu2QspLolqAJC1DLy0Fk,10809
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+ digichem/result/vibration.py,sha256=bKskcbis2L8mvs8xzzG9qBNXKIK8RN0-g_mpyw1Wric,6631
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+ digichem/result/alignment/base.py,sha256=EVyk6uxuDPSuzzTiNd90zEz51qIppBkFocn1_Z2zGhM,11825
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- digichem/test/test_prattle.py,sha256=x-CeVX3Gbs5BHGndBGrtseGZwgUm3jamxstFijmKB5w,1033
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+ digichem/test/test_parsing.py,sha256=4cU8SJtGmF6WobVSYtFrG9DBNAxXBL-Xe_GKP1eg7kc,6656
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- digichem_core-6.10.3.dist-info/METADATA,sha256=kKKd8-ojAePA1PtA4225RZLPB0ntS2k8ddAGEQYkJjA,4099
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- digichem_core-6.10.3.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
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- digichem_core-6.10.3.dist-info/licenses/COPYING.md,sha256=d-yG6IJrlqLkuiuoOFe331YKzMRS05pnmk4e98gu9pQ,900
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- digichem_core-6.10.3.dist-info/licenses/LICENSE,sha256=ZLlePQN2WLgdvmIGLEjjHtgIoneUGR2MgE9yjMg1JiY,1457
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- digichem_core-6.10.3.dist-info/RECORD,,
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+ digichem_core-7.0.0.dist-info/METADATA,sha256=CKOBSJV3CfF8Q99vu_5hHpK928UdUo32CS5kARa7bZE,4098
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+ digichem_core-7.0.0.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
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+ digichem_core-7.0.0.dist-info/licenses/COPYING.md,sha256=d-yG6IJrlqLkuiuoOFe331YKzMRS05pnmk4e98gu9pQ,900
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+ digichem_core-7.0.0.dist-info/licenses/LICENSE,sha256=ZLlePQN2WLgdvmIGLEjjHtgIoneUGR2MgE9yjMg1JiY,1457
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+ digichem_core-7.0.0.dist-info/RECORD,,