digichem-core

View on PyPIReverse Dependencies (0)

6.1.0 digichem_core-6.1.0-py3-none-any.whl

Wheel Details

Project: digichem-core
Version: 6.1.0
Filename: digichem_core-6.1.0-py3-none-any.whl
Download: [link]
Size: 355715
MD5: 6d5b2e72eb6f050e70c749a04b32f180
SHA256: cf3ea8ad7758e3617812957f7bb9eccb9cd0a60ccc2e5ed1d7be15ea787de4a1
Uploaded: 2024-10-17 06:41:24 +0000

dist-info

METADATA

Metadata-Version: 2.3
Name: digichem-core
Version: 6.1.0
Summary: Open-source library for Digichem core components
Author-Email: "Oliver S. Lee" <osl[at]digi-chem.ac.uk>
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
License: Copyright 2024 Digichem Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: 1. Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer. 2. Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. 3. Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS “AS IS” AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
Classifier: License :: OSI Approved :: BSD License
Classifier: Operating System :: Unix
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.9
Requires-Dist: adjusttext
Requires-Dist: basis-set-exchange
Requires-Dist: cclib (<2,>=1.7.1)
Requires-Dist: colour-science
Requires-Dist: configurables
Requires-Dist: deepmerge
Requires-Dist: dill
Requires-Dist: matplotlib
Requires-Dist: openprattle
Requires-Dist: periodictable
Requires-Dist: pillow
Requires-Dist: pyyaml
Requires-Dist: rdkit
Requires-Dist: scipy
Requires-Dist: pytest; extra == "test"
Requires-Dist: pytest-lazy-fixture; extra == "test"
Provides-Extra: test
Description-Content-Type: text/markdown
License-File: COPYING.md
License-File: LICENSE
[Description omitted; length: 1418 characters]

WHEEL

Wheel-Version: 1.0
Generator: hatchling 1.25.0
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
digichem/__init__.py sha256=rZhxVHshLofYYXZTPgc8Y4rCNrpcbPVn8RKtn1Dut0o 2287
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/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/locations.py sha256=Jlvql0KJrJEIO_2U6BRS5bjHelKjGGIETR9hOuNe0K0 584
digichem/config/parse.py sha256=amJx89JXkkEyMMSYr5GvLFnLZO3hWahuZtNlx0F0PhA 2667
digichem/config/util.py sha256=i5NgxLPcLx1RM4bArog77hsHxkQmwlqyzJbDtrozBG0 4613
digichem/data/README sha256=0e46Uh0FmsWRlzx-F18cbBQXy-Lo8iJfD6Hye0c9EIU 207
digichem/data/functionals.csv sha256=fIuNpFLT64B3PTqmNsj5IP6RSRw8PB5y_L9MpgoBo0w 281
digichem/data/solvents.csv sha256=O1-Sv3KCayPvnuD9lviDK-YIolome0JxoBfjD784Kqs 4640
digichem/data/batoms/COPYING sha256=cZepDmXS1dlBlf2hQ8Ez4mYUp1JkXhSISULqFMaU3-Y 848
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/config/digichem.yaml sha256=UhPTEvVssN2FVNCakkwGxrUeD9hXLVO1urSmGdfDjn4 30360
digichem/data/tachyon/COPYING.md sha256=GRiBuwmAHaIlamBpWxTsyn_p04chI28RiRTAT3m8aXg 202
digichem/data/tachyon/LICENSE sha256=pZ-1ttB2_3CeqjwekQHX6jlPIeFvX32KbyLFNoUJMhc 1532
digichem/data/tachyon/tachyon_LINUXAMD64 sha256=8KdHFe2ViI-ilZNelOTU3tfHND7H1GdUGcGZGwpaj14 210440
digichem/data/vmd/common.tcl sha256=6LEH1D1yWS6Eqefg8JpCZvyopZrxGoIhG0aTpzUuuKM 14439
digichem/data/vmd/generate_combined_orbital_images.tcl sha256=mDnJQmpuU2Iekykz8PGv_y2AHuYZ_-BiF-2DwrIiFqs 2520
digichem/data/vmd/generate_density_images.tcl sha256=oQn-RS7nQOdpgN0aiMJUMJAOPwv-PqYzQ2AKCmHbdqY 1661
digichem/data/vmd/generate_dipole_images.tcl sha256=7ys0S_xNBHOIA3BrU54Eb49U4o0hW3ngbrKh_q1yRAU 2534
digichem/data/vmd/generate_orbital_images.tcl sha256=Y5QYFuTVMLRK0yN-9HU3id8bR2WSG3NXeEdBCYRCYe8 2106
digichem/data/vmd/generate_spin_images.tcl sha256=yCHO7rXUEUj78YHqigJOf5F7jaEeZaat77u1kt_zj78 2504
digichem/data/vmd/generate_structure_images.tcl sha256=88hlwqnJXTYY4C3-4RR8iKdQsZK98f-syw0U4_ZiNLY 1412
digichem/exception/__init__.py sha256=CkTlww2tI3Cam58KcC39qe-5hxNPiNa6hRJGHZQPJqI 275
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/fchk.py sha256=tWhp0daZPMlYmqkGkidUFwVHTA-8wCUf6Py6CNeT7tk 4035
digichem/file/prattle.py sha256=LDayqA7TZVMJKekyl4laHePOCesfBcQ36ul0516OEfo 9927
digichem/file/types.py sha256=PoaCBL1fmyufduWSgBkIwnZhGPVTc06ru5YFvuvk4Ug 3533
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/spectroscopy.py sha256=wwguBYBwL8VNTJK5rBZbUiwaFHFLIaqBWYR3qbwDpAs 33567
digichem/image/structure.py sha256=gxgX5cXA3BaqBh5K7UPcVGWX-yG5kc6Robf5sWT1IYM 4900
digichem/image/vmd.py sha256=OqZJO08dpZWdqVav2-1GNxvxRmw6RdpF-jCvGS6wUpQ 39011
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/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/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/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/result/__init__.py sha256=FUNL2pc2bP3XNVFRrlyrTppVWEsPRHcThLiVytpsH84 222
digichem/result/angle.py sha256=jehU0dRN4nALvUFzIdkh4GGQORq4lgXre8ZfFQMzB94 5043
digichem/result/atom.py sha256=KnXtWPvKNYnzMAw3G8USNwnoJzurXFSQmG1_JYwt8pA 27977
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/ground_state.py sha256=JMRBQ-MC2Ak8Ur-TXGzNkJtSVykkhswHPTOnttZFujE 3790
digichem/result/metadata.py sha256=ZfmXzXL6WFSFxe62TYlF5GEwzN3vWhD5iWorC3eZLV8 26890
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/soc.py sha256=HMtjf7p7AP31AlGO2hrJ1K_dv4-HWZH0YcpJVUVgHxc 9921
digichem/result/spectroscopy.py sha256=l36gpxLef9S-Gns9zf09-HQBALjnQEp0yEldztXw-1c 21328
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
digichem/result/alignment/AAA.py sha256=YSAhS0JWCmDnB5tHj1YLsNvSYpcg0FOfh2KNkcqeRxg 2811
digichem/result/alignment/FAP.py sha256=so_eTIqdFIBVHinG_17tc4n-CS4A622r4RXndVkOxw4 6527
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/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_input.py sha256=TLGFxsSYGKTUSO5fxjZN2VqzDZFP3AHlbrE2JGmnq8g 1787
digichem/test/test_parsing.py sha256=OAK3QJfHEehhhLF4Z75o5Fj-hKakfhrXtt5PRPnDY6c 3197
digichem/test/test_prattle.py sha256=x-CeVX3Gbs5BHGndBGrtseGZwgUm3jamxstFijmKB5w 1033
digichem/test/test_result.py sha256=BPo9-weVCBL_0dgcETDdWkQ20msCSDTStZ7tPB1t55o 24328
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