digichem-core 6.0.3__py3-none-any.whl → 6.10.1__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 (33) hide show
  1. digichem/__init__.py +2 -2
  2. digichem/config/base.py +5 -3
  3. digichem/data/batoms/batoms-renderer.py +190 -50
  4. digichem/data/batoms/batoms_renderer.py +500 -0
  5. digichem/file/base.py +17 -3
  6. digichem/file/cube.py +185 -16
  7. digichem/file/types.py +1 -0
  8. digichem/image/render.py +144 -45
  9. digichem/image/vmd.py +7 -2
  10. digichem/input/digichem_input.py +2 -2
  11. digichem/memory.py +10 -0
  12. digichem/misc/io.py +84 -1
  13. digichem/parse/__init__.py +6 -1
  14. digichem/parse/base.py +85 -54
  15. digichem/parse/cclib.py +103 -13
  16. digichem/parse/dump.py +3 -3
  17. digichem/parse/orca.py +1 -0
  18. digichem/parse/pyscf.py +25 -0
  19. digichem/parse/turbomole.py +5 -5
  20. digichem/parse/util.py +146 -65
  21. digichem/result/excited_state.py +17 -11
  22. digichem/result/metadata.py +272 -3
  23. digichem/result/result.py +3 -0
  24. digichem/result/spectroscopy.py +42 -0
  25. digichem/test/test_memory.py +33 -0
  26. digichem/test/test_parsing.py +68 -1
  27. digichem/test/test_result.py +1 -1
  28. digichem/test/util.py +2 -1
  29. {digichem_core-6.0.3.dist-info → digichem_core-6.10.1.dist-info}/METADATA +4 -3
  30. {digichem_core-6.0.3.dist-info → digichem_core-6.10.1.dist-info}/RECORD +33 -30
  31. {digichem_core-6.0.3.dist-info → digichem_core-6.10.1.dist-info}/WHEEL +1 -1
  32. {digichem_core-6.0.3.dist-info → digichem_core-6.10.1.dist-info}/licenses/COPYING.md +0 -0
  33. {digichem_core-6.0.3.dist-info → digichem_core-6.10.1.dist-info}/licenses/LICENSE +0 -0
{digichem_core-6.0.3.dist-info → digichem_core-6.10.1.dist-info}/RECORD RENAMED
@@ -1,12 +1,12 @@
1
- digichem/__init__.py,sha256=VXwR3w3mBw0HAulV05Nvn0ANT28uZiZ361hLkrTFfPo,2287
1
+ digichem/__init__.py,sha256=zVk9sd1_7i7oSr7Dg9Gw-ODrlnXXHYuzyGWjGDvB6Zw,2288
2
2
  digichem/basis.py,sha256=khzIS9A_w8QH2vsXctWr16Bw5TA84_9_Fo-vuveP_5w,4875
3
3
  digichem/datas.py,sha256=t2PuQFvPb55WO_qVF3Xz67XNodQDimqYD26VkRPEWLA,433
4
4
  digichem/log.py,sha256=tjl8Er16HUsAibBZGZMu8KyT0w53YM3u0Neh_l2jD9Q,6166
5
- digichem/memory.py,sha256=jfeb1AYMOdm22vSKMHf01IDzRJCCoDnowh_OB38VVNM,5375
5
+ digichem/memory.py,sha256=_HJMwiElr0534lr3h17WwvXOi-DxCN-bAD1Ij8Lwg6U,5638
6
6
  digichem/translate.py,sha256=YKm7wko13A17zQJW8qOT52rzp9wDmR0GDzOepuzr75I,21326
7
7
  digichem/config/README,sha256=0y5sxYPAmpD3XNzgJrr-U8xmiQbheC8bz8lvnNmsNtc,180
8
8
  digichem/config/__init__.py,sha256=wXnmk1fuNZeHOKz06wBfTUkM8-XuW08F2H8QiHyS8Xs,227
9
- digichem/config/base.py,sha256=dd6ApHjM9UbkQ2wTDeMHaMwQkHlqvf35mdnb5HFLmcY,24585
9
+ digichem/config/base.py,sha256=Wlve8CSKNYB1STVPAkfHREDRUd0Xog8HmzYX1q6dMC8,25005
10
10
  digichem/config/locations.py,sha256=Jlvql0KJrJEIO_2U6BRS5bjHelKjGGIETR9hOuNe0K0,584
11
11
  digichem/config/parse.py,sha256=amJx89JXkkEyMMSYr5GvLFnLZO3hWahuZtNlx0F0PhA,2667
12
12
  digichem/config/util.py,sha256=i5NgxLPcLx1RM4bArog77hsHxkQmwlqyzJbDtrozBG0,4613
@@ -17,7 +17,8 @@ digichem/data/batoms/COPYING,sha256=cZepDmXS1dlBlf2hQ8Ez4mYUp1JkXhSISULqFMaU3-Y,
17
17
  digichem/data/batoms/LICENSE,sha256=ixuiBLtpoK3iv89l7ylKkg9rs2GzF9ukPH7ynZYzK5s,35148
18
18
  digichem/data/batoms/README,sha256=WqRkTUFuvleDNkwra2vPwuiHYy9YoRNcT82oke4MftM,224
19
19
  digichem/data/batoms/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
20
- digichem/data/batoms/batoms-renderer.py,sha256=BPgxBH4BlBaKzH6UYU933hR60YNGWr5sT-a4FXXiOpw,14168
20
+ digichem/data/batoms/batoms-renderer.py,sha256=7usmsEb1HeyZ4vbyv4HUU6mqWNIFlexARjBZ_rnwDjk,18910
21
+ digichem/data/batoms/batoms_renderer.py,sha256=7usmsEb1HeyZ4vbyv4HUU6mqWNIFlexARjBZ_rnwDjk,18910
21
22
  digichem/data/config/digichem.yaml,sha256=UhPTEvVssN2FVNCakkwGxrUeD9hXLVO1urSmGdfDjn4,30360
22
23
  digichem/data/tachyon/COPYING.md,sha256=GRiBuwmAHaIlamBpWxTsyn_p04chI28RiRTAT3m8aXg,202
23
24
  digichem/data/tachyon/LICENSE,sha256=pZ-1ttB2_3CeqjwekQHX6jlPIeFvX32KbyLFNoUJMhc,1532
@@ -33,39 +34,40 @@ digichem/exception/__init__.py,sha256=CkTlww2tI3Cam58KcC39qe-5hxNPiNa6hRJGHZQPJq
33
34
  digichem/exception/base.py,sha256=aL_uEflTcRP-orNL_8RXizMVxXvTztpTDiqNmcVF2UE,4621
34
35
  digichem/exception/uncatchable.py,sha256=OXVkRbzsFc_uzQwCnhor3HTsZv4VuuwfZxNyiIIhgx0,2498
35
36
  digichem/file/__init__.py,sha256=vcDfoYlL0YbFcCyw-3D4SiGtA-hxkFKUtP30DO-JvqE,62
36
- digichem/file/base.py,sha256=841-v2GWdba-o7BP0ZtLMFNyfEMDM2HvBTYiozuV_fI,17342
37
- digichem/file/cube.py,sha256=kvNnyKHs0c0L-7LnYggvil-ciDEwNWAhOZT2-KgyP5s,13759
37
+ digichem/file/base.py,sha256=D9vnQpzVq7459VhH7AwkhIqN2gYQprFC7WkgKZGT0Pc,18025
38
+ digichem/file/cube.py,sha256=C9wKnWkCnE6phI3X9xsWQr8209YgjEXGWGf_Bj_p3BY,20256
38
39
  digichem/file/fchk.py,sha256=tWhp0daZPMlYmqkGkidUFwVHTA-8wCUf6Py6CNeT7tk,4035
39
40
  digichem/file/prattle.py,sha256=LDayqA7TZVMJKekyl4laHePOCesfBcQ36ul0516OEfo,9927
40
- digichem/file/types.py,sha256=PoaCBL1fmyufduWSgBkIwnZhGPVTc06ru5YFvuvk4Ug,3533
41
+ digichem/file/types.py,sha256=rLz88eFIv8uwK1jNEkQ9t9LTLTS38TbIhZ1rWC2SbvQ,3612
41
42
  digichem/image/__init__.py,sha256=T9fN41dV0oZ7dT_MES7iYaFdPgzZM5R5hhIvvhlY8U4,133
42
43
  digichem/image/base.py,sha256=6LGIYK2zB7lQxFhV5t2ZJPcpNMOqRv-JzrBJEeTF9Wg,5193
43
44
  digichem/image/excited_states.py,sha256=1YUa8KYXTvh_Vwl2DSaRwpIh15FtW18KpjLlnD8VTOk,14103
44
45
  digichem/image/graph.py,sha256=3wcembS3gcI5Ejq1lv4Sw1g_7s-fubDpiho_85kzkks,10880
45
46
  digichem/image/orbitals.py,sha256=UcPnOm3tQOdTegsVm_a7AizVe7OpBCz_4sve6u7jAvA,9705
46
- digichem/image/render.py,sha256=cL9UUHLNHbon7ayp_m0bNFwFXgW-MS9gOldh2r2oq28,26664
47
+ digichem/image/render.py,sha256=jeZDZoaOtvFfTjeEJA_prrXZqCFr72V6H4DD5kUBrUU,30409
47
48
  digichem/image/spectroscopy.py,sha256=wwguBYBwL8VNTJK5rBZbUiwaFHFLIaqBWYR3qbwDpAs,33567
48
49
  digichem/image/structure.py,sha256=gxgX5cXA3BaqBh5K7UPcVGWX-yG5kc6Robf5sWT1IYM,4900
49
- digichem/image/vmd.py,sha256=OqZJO08dpZWdqVav2-1GNxvxRmw6RdpF-jCvGS6wUpQ,39011
50
+ digichem/image/vmd.py,sha256=GGE35qypgBbpadHo1M929czuxM0U4NRICPkltKWEojE,39305
50
51
  digichem/input/__init__.py,sha256=SxCeQkUNOalYu9oxhPGHQHX6s5CqBlSVuMUt7n-ywFw,165
51
52
  digichem/input/base.py,sha256=9nxut3IlvKSYCjRUzpi7SdlaO_4MU8KWAecV-z3T1jo,3082
52
- digichem/input/digichem_input.py,sha256=dHpapTmDbAk93ve7UcgmiXZzC2PShhcYMJ9BBQF1ces,19664
53
+ digichem/input/digichem_input.py,sha256=GPex3A4KmdsNF9MbDHjiMhu4jo1tv6BjKvHnNDcz2p0,19703
53
54
  digichem/input/gaussian.py,sha256=ZwfCA0jgHcY8JVcyyKmnchU-OyQ26-8ynQJdeYtNT7A,5651
54
55
  digichem/misc/__init__.py,sha256=gRlflbkXYyKvqeQ2KTnNAdJ00S6Vhmk-tzSVCBSiWgk,162
55
56
  digichem/misc/argparse.py,sha256=AG33L7MCi-ftb4XnvndQb4hKcorzJxESAVB0HIZRlcw,1371
56
57
  digichem/misc/base.py,sha256=ZaeeLJrRZnF66bhkGdPvhsVGgxzcV_pneESQ1ReDedc,1884
57
- digichem/misc/io.py,sha256=7rBn7JL3NavlHoyQ158fdH-DjXN7a8Rv0ddHeEucwT0,8098
58
+ digichem/misc/io.py,sha256=9ZX4GminIBQnl6ZlOyrBe5U2o0NdmGzlfYtN3k7X0mw,10732
58
59
  digichem/misc/layered_dict.py,sha256=Psf30UmHVHAE95RnFYiR2f7oaW05CsUhT4FtXhUtQcw,15561
59
60
  digichem/misc/text.py,sha256=FVcxf8ctt3D2yGFYgrZk3dpO48f_0aDhHiry_xGirD8,3673
60
61
  digichem/misc/time.py,sha256=Z7FWpkb8gqBHVMXdhFiBWn2VwmXuU9uaMxEKsfAH5Kw,2214
61
- digichem/parse/__init__.py,sha256=DRndmw3jzaN628wlcVxCHODb5vfJWfLoDEYFa2dD0hY,610
62
- digichem/parse/base.py,sha256=pcwY3INemv7taplzAm2HkwYaQEIvyVVCaeXFgGraa1w,7959
63
- digichem/parse/cclib.py,sha256=4-xRCUWj3kRs0MFmoHagbH_6veReKvyFwxNMAdIv0nA,5032
64
- digichem/parse/dump.py,sha256=SeQNvtWXG2ntiXz0d2W7Ust_P5Xmf0ft3yZ9pRFT3jQ,9552
62
+ digichem/parse/__init__.py,sha256=SIAj7do6mXRNuOEkN691Nh-je2YlZ3qL6fxnjsTE6QY,867
63
+ digichem/parse/base.py,sha256=RZOuGCmXk3CyVdK6-lev-DyYWe215JYRVA-SiiXS72E,8757
64
+ digichem/parse/cclib.py,sha256=QngzWGlOtfxa4JoqhSAUdK91AJUR5v-BqxDflCBFVwA,8370
65
+ digichem/parse/dump.py,sha256=wd1hW7xjjXNPmmf2t3DgtU8FkcTAqYkKbJYVt2NjPIQ,9567
65
66
  digichem/parse/gaussian.py,sha256=8Vs07MnlboZiJDJ41dtfRwE2UBHOiVixY3-mQrcoioc,5251
66
- digichem/parse/orca.py,sha256=rJ5Rln8mBB7XQZURf9ocwNg4DS1DDA8CaA22CKsugMg,4613
67
- digichem/parse/turbomole.py,sha256=3DJjXcfYw2RHL6bYbw9VUspYJ_dpVEiUVAartLAHlcI,9198
68
- digichem/parse/util.py,sha256=tcjGVRDESBXEVn680wr3VdqLWj_WoinqXgDFFzBJU-o,25494
67
+ digichem/parse/orca.py,sha256=QahMQh-rZphDzyM8Kn6xEbEB9imCWpKUhUmlOxpDio0,4680
68
+ digichem/parse/pyscf.py,sha256=LsxqdDIC9KvPmbXHuKAB7t0Lg80qtWPVnfnNoc3INh0,760
69
+ digichem/parse/turbomole.py,sha256=WJIjayh0LnuYlJUjDrCkzGcGW1IGUbRgWuKfcVN5LeQ,9249
70
+ digichem/parse/util.py,sha256=z_BS6z0KcecKfv6SBuYKpoCBuVwtsK5EkqGbfJn9fxk,28935
69
71
  digichem/result/__init__.py,sha256=FUNL2pc2bP3XNVFRrlyrTppVWEsPRHcThLiVytpsH84,222
70
72
  digichem/result/angle.py,sha256=jehU0dRN4nALvUFzIdkh4GGQORq4lgXre8ZfFQMzB94,5043
71
73
  digichem/result/atom.py,sha256=KnXtWPvKNYnzMAw3G8USNwnoJzurXFSQmG1_JYwt8pA,27977
@@ -73,15 +75,15 @@ digichem/result/base.py,sha256=SH4GAZt-6GsHihAUWLUXjnIhhp_jSmpebx2yJQkIr9M,9630
73
75
  digichem/result/dipole_moment.py,sha256=Pbx9o3j7ZQB5vtZlvt5yhLrvKTXpC69EGlhTXj00HT4,11075
74
76
  digichem/result/emission.py,sha256=0OPXNR1ZX9ALpjD0Ie5OkrOHNDDz6FsK3pK_0GyqqLI,19754
75
77
  digichem/result/energy.py,sha256=53Dm2kHA-x8KtDY3Wq52cPbpE5E01W1lQTNaLe0goZE,10851
76
- digichem/result/excited_state.py,sha256=gBPQsOxfdflyq8zJLKKyGgux01qS4O16GeW-Yjv8u_M,33930
78
+ digichem/result/excited_state.py,sha256=N41Dm6r4C_C08jmcqiXZZdRoHGE2u9CfjTLNzLo8TAQ,34254
77
79
  digichem/result/ground_state.py,sha256=JMRBQ-MC2Ak8Ur-TXGzNkJtSVykkhswHPTOnttZFujE,3790
78
- digichem/result/metadata.py,sha256=ZfmXzXL6WFSFxe62TYlF5GEwzN3vWhD5iWorC3eZLV8,26890
80
+ digichem/result/metadata.py,sha256=sG1iRRnSsVsCc4eKEqDqiU3gr8QulnU531YN-1dWs6g,37167
79
81
  digichem/result/multi.py,sha256=IzupKHMcXTf6AReeUCjY9Szy2b4TdOHVtC2Tlb9xg0o,4330
80
82
  digichem/result/nmr.py,sha256=u3qXZRrTBvUnfJexrtEHZLIyQ4dq_zFDXwcC2PoEGqQ,47263
81
83
  digichem/result/orbital.py,sha256=6BX4GfnLJRj_AZs75FWPLFX6r0z9OL0OSh1v8EOHqws,28271
82
- digichem/result/result.py,sha256=guhk_7oddxP2TPfSjalWBawp6Bde117m4YXt8LxpzAo,9712
84
+ digichem/result/result.py,sha256=Ih7g-ByfRG3VBt0BB4n2Ub367NLjUCCbkmekQatOjr8,9789
83
85
  digichem/result/soc.py,sha256=HMtjf7p7AP31AlGO2hrJ1K_dv4-HWZH0YcpJVUVgHxc,9921
84
- digichem/result/spectroscopy.py,sha256=l36gpxLef9S-Gns9zf09-HQBALjnQEp0yEldztXw-1c,21328
86
+ digichem/result/spectroscopy.py,sha256=9VV9xDEhzyF6S75MmI_c6U12U8dB1DsGKSInHAcqqRE,22978
85
87
  digichem/result/tdm.py,sha256=YHy3GBir537dqEFoPlGKGZUZ7Mt9Fue3ghZ-j_sZBqc,10778
86
88
  digichem/result/vibration.py,sha256=XXigp4ntsEOMjv9jTZNLPCj2obsdb3IMPf5xxHLhZH4,6431
87
89
  digichem/result/alignment/AA.py,sha256=957GtXeaioyH1T6cBjK6Sf-W8a_3K9vR5fi8wttkKhk,4627
@@ -99,13 +101,14 @@ digichem/test/test_exception.py,sha256=f-8XVQqq9gfJFpURjOoEfcC4pxieye8ZxvmguoN9Q
99
101
  digichem/test/test_file.py,sha256=n2BJ55_AjNY7IGEjHjJJ-OhE4Lgn3pGyyyfnPIduges,3682
100
102
  digichem/test/test_image.py,sha256=x7ybEIeZg0E8ZQdkSzdy1cNWymYie6gWoTR8Q3ebcEQ,11516
101
103
  digichem/test/test_input.py,sha256=TLGFxsSYGKTUSO5fxjZN2VqzDZFP3AHlbrE2JGmnq8g,1787
102
- digichem/test/test_parsing.py,sha256=OAK3QJfHEehhhLF4Z75o5Fj-hKakfhrXtt5PRPnDY6c,3197
104
+ digichem/test/test_memory.py,sha256=wKxAOtDm7d9aNbpgdgjacVPCBGdDUKx5f_3OGsGuWR0,582
105
+ digichem/test/test_parsing.py,sha256=c-YV8TGp08P5d2acio_5cP-qXunpyMrs6pnB7MxZ1Ww,6312
103
106
  digichem/test/test_prattle.py,sha256=x-CeVX3Gbs5BHGndBGrtseGZwgUm3jamxstFijmKB5w,1033
104
- digichem/test/test_result.py,sha256=BPo9-weVCBL_0dgcETDdWkQ20msCSDTStZ7tPB1t55o,24328
107
+ digichem/test/test_result.py,sha256=DmaAdSTGV6UoHigiy6P38cT3y4ef57Ji6Ot4m2BZfLs,24327
105
108
  digichem/test/test_translate.py,sha256=_3FkYottqHZGxMSTJkbcE8dQXhQlrNlVS0FjMopIwl4,3575
106
- digichem/test/util.py,sha256=R4lE1pg0SzpTbJIQnFh_ffeNb9jAnfFIhp-6F-_fX7Q,8576
107
- digichem_core-6.0.3.dist-info/METADATA,sha256=cqz8FznZ0DYCdI3v9v6ZM5Iu75v2Z8Gk3VkOCJq6XJs,4060
108
- digichem_core-6.0.3.dist-info/WHEEL,sha256=1yFddiXMmvYK7QYTqtRNtX66WJ0Mz8PYEiEUoOUUxRY,87
109
- digichem_core-6.0.3.dist-info/licenses/COPYING.md,sha256=d-yG6IJrlqLkuiuoOFe331YKzMRS05pnmk4e98gu9pQ,900
110
- digichem_core-6.0.3.dist-info/licenses/LICENSE,sha256=ZLlePQN2WLgdvmIGLEjjHtgIoneUGR2MgE9yjMg1JiY,1457
111
- digichem_core-6.0.3.dist-info/RECORD,,
109
+ digichem/test/util.py,sha256=jud84z2JkQAH3xi1ZnXvpJMdjlKLknz7AyoeZmdwojE,8681
110
+ digichem_core-6.10.1.dist-info/METADATA,sha256=DjiNYjPql6EXEKmcByyeOni_ZUgfkc_JPzOcJeZrOKM,4099
111
+ digichem_core-6.10.1.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
112
+ digichem_core-6.10.1.dist-info/licenses/COPYING.md,sha256=d-yG6IJrlqLkuiuoOFe331YKzMRS05pnmk4e98gu9pQ,900
113
+ digichem_core-6.10.1.dist-info/licenses/LICENSE,sha256=ZLlePQN2WLgdvmIGLEjjHtgIoneUGR2MgE9yjMg1JiY,1457
114
+ digichem_core-6.10.1.dist-info/RECORD,,
{digichem_core-6.0.3.dist-info → digichem_core-6.10.1.dist-info}/WHEEL RENAMED
@@ -1,4 +1,4 @@
1
1
  Wheel-Version: 1.0
2
- Generator: hatchling 1.25.0
2
+ Generator: hatchling 1.27.0
3
3
  Root-Is-Purelib: true
4
4
  Tag: py3-none-any