Wheelodex » Projects » TCutility

TCutility

View on PyPI — Reverse Dependencies (0)

0.13.0 TCutility-0.13.0-py3-none-any.whl

Wheel Details

Project: TCutility
Version: 0.13.0
Filename: TCutility-0.13.0-py3-none-any.whl
Download: [link]
Size: 123393
MD5: e4303aab2ccfe822b539742de7eec436
SHA256: 2d4bcd203d21be93cfc09d87f6ecfcce3d4b0af8d586523547af547152cdaa4f
Uploaded: 2024-05-09 19:01:47 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt · entry_points.txt

METADATA

Metadata-Version: 2.1
Name: TCutility
Version: 0.13.0
Summary: Utility package for working with AMS/ADF within the Theoretical Chemistry group at the Vrije Universiteit Amsterdam (TheoCheM). Makes use of plams - a package developed by SCM
Author: TheoCheM group
Maintainer: TheoCheM group
License: MIT
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.8
Requires-Dist: lxml (==5.2.0)
Requires-Dist: gitpython
Requires-Dist: numpy (>=1.20.0)
Requires-Dist: matplotlib (>=3.4.0)
Requires-Dist: attrs (>=21.2.0)
Requires-Dist: docx (>=0.2.4)
Requires-Dist: htmldocx (>=0.0.6)
Requires-Dist: plams
Requires-Dist: scipy (>=1.8)
Requires-Dist: dictfunc
Requires-Dist: pytest (>=7.4.4)
Requires-Dist: openpyxl (>=3.1.2)
Requires-Dist: pandas (>=1.3.0)
Requires-Dist: platformdirs
Requires-Dist: requests
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 2302 characters]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.43.0)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
tcutility/__init__.py sha256=tjSZq9F2STBU0U98F3w4Cp6o0lCaqBHCUGSz9EIsKgU 569
tcutility/cache.py sha256=QBKRse_ZJqO-q9zyPusBrURbpFPw4HxZQg9mFztqu7k 5303
tcutility/cite.py sha256=xmfKmWBs9KHDwibpVRsqDm13a-5K_MvX4sFwcIXQbJM 6331
tcutility/constants.py sha256=gQioXZ6Jg2FVPNvIY8UWBlfTJw1zkAgQ2Q2GePSZ-8c 169
tcutility/formula.py sha256=Q6nHT3Zc9e9OqCGK2f2KDaBPerDBRRIHQFQHJy8rAa4 3485
tcutility/geometry.py sha256=fbg1oDnS9-Onxvel6Qf9CPz4JBwtWg_wW45VhcVBZbU 16980
tcutility/log.py sha256=akY8Fqbxm7zRUrRCrsWsvuOvwZ35i6ttQ43jZHGuEoI 18123
tcutility/molecule.py sha256=NUuJO9tc-UJYoXvbSMn4-oU3VJSO05xVNc9Umi06STU 9324
tcutility/pathfunc.py sha256=HLgUM6uZUWZ4gGb0Av_Q74lVSfudOeGBELKuGgvR_M0 6912
tcutility/report.py sha256=7mUF_Vo9x63qtIa3RcqJHMR2tz8-STCEMOPha2DY3nQ 3047
tcutility/slurm.py sha256=JrEfHRNfnDK_3T04VUwUfbigj-xGt2-oXNbzyTxaW2Y 4835
tcutility/spell_check.py sha256=bLCnls7PrrJiPxhhL9iC6CAW45XCay9kHayZiLsv4ZI 6261
tcutility/timer.py sha256=wkb4KBgL2w1O4heI7MC9SBuSpt486VP7OPy2nggMWQ0 4437
tcutility/analysis/__init__.py sha256=8ZRc1sGeVrPBx4lD717BgRaQekyh78QKV9SKsdt638U 3
tcutility/analysis/vdd/__init__.py sha256=8ZRc1sGeVrPBx4lD717BgRaQekyh78QKV9SKsdt638U 3
tcutility/analysis/vdd/charge.py sha256=CTg_Y9B4nPG4GhnJvmzlkKCTc_YlGirG5lo9ZJVzb04 324
tcutility/analysis/vdd/manager.py sha256=jX0ZsBT_a0tcMR_24WhNzmXwFYiA6KBTF1LKU7CnEoI 11587
tcutility/analysis/vibration/__init__.py sha256=8ZRc1sGeVrPBx4lD717BgRaQekyh78QKV9SKsdt638U 3
tcutility/analysis/vibration/ts_vibration.py sha256=l7ce87LrrW9WokZUsCQFdmPLUiWbDLZePOCFSoOqo90 7710
tcutility/data/__init__.py sha256=kwIzI5RLTqO5dW858jwr6caKTDAqK1_h4LX3VoCdJvI 75
tcutility/data/_convert_to_json.py sha256=bG0m3CTmKVjbB2Sd0UiADBUN3-Pmuk4Z382DPbBiSRE 281
tcutility/data/_read_BS_size.py sha256=XDBboTARTvSDdiOPXO5kVGYPWBY6_Vc8-8_8lq5jBNY 935
tcutility/data/atom.py sha256=qj0R6Lh1c0R-3nI2AB5StEE73gtKgRqaiftVYCN6sEc 2427
tcutility/data/available_functionals.json sha256=pu6ioI52lcadKRRzEAf2mROpQkDiWsc2r_nDBO_2Vec 112191
tcutility/data/available_functionals.txt sha256=t34cnLzVa2r-HrkpQpu7cvkgDzdgInq33RyiImCVqBo 14985
tcutility/data/basis_sets.py sha256=CI38R4NekkyHxvp1ISeuvEcMr0h9EytVjKeZjFRiRTs 2123
tcutility/data/cosmo.py sha256=vhilWrP9lJFFn5An6vk1X9MMU4zjpnc7I_uR0hg7Zcg 1372
tcutility/data/functionals.py sha256=NjAHNSoKaQjOhvhYZ3rvCMsCAh7pM92TKWJHuX2hE1E 10440
tcutility/data/molecules.py sha256=OJNKQNv-buNWo0Q746-yxGNAUERdVCgIL6DVNoNCHWI 557
tcutility/data/_atom_data_info/__init__.py sha256=8ZRc1sGeVrPBx4lD717BgRaQekyh78QKV9SKsdt638U 3
tcutility/data/_atom_data_info/color.txt sha256=jhd1T17WtS4Dci_zcJRowqanmR9S7w_KSflsWDOuz7g 1828
tcutility/data/_atom_data_info/name.txt sha256=55YwunP7UXxuWBkw3WWGdIZLwWhmO9FqPMHb11CShjw 1554
tcutility/data/_atom_data_info/norbs.json sha256=MI-cO-cWPwEFKEtkL3bfe3dWi1d59Z4iqH9HKhzZml8 17141
tcutility/data/_atom_data_info/radius.txt sha256=q92CtuCPBENk2jyNAsZenZz1CzqhY0t6LzoapSe_hbo 837
tcutility/data/_atom_data_info/symbol.txt sha256=cfeNJZb1V0i05unz7sl4S7h7L2PNVCzYzLsmVmVg0BE 839
tcutility/job/__init__.py sha256=6yePVUn7WqAs0ZiYoBxH7lK54oNzNaxt34WWc5jzEo8 377
tcutility/job/adf.py sha256=xm5RxpKvdl8xBiVJUuK60JiPfOaRdmC2nwavCvwX6uY 27037
tcutility/job/ams.py sha256=tVmkchdRIhrMRrUZIkTChJRDNsOAx8byaVGXPFTCI_g 11889
tcutility/job/crest.py sha256=8FW2MBTix5TvMm3OGdFYEjDZmyHeqQdyvqFejHn9DRY 9257
tcutility/job/dftb.py sha256=cqCfKhpsdrNL-XyL_aUoe96DTAEv5OH7cU2-JV23sFM 2817
tcutility/job/generic.py sha256=3looBnfJN_28ksOboAOGg5BKB5b47cs-2QfGfFDRfFY 13307
tcutility/job/nmr.py sha256=fsAHGXABAK2xBNXUC4o_IaIEZwQ100kQFekHHEx15jU 3851
tcutility/job/orca.py sha256=N8VdqbRdYGLRWu3Mfna6RYRZPsZquSiwAoLlY6T4s0Q 8413
tcutility/job/xtb.py sha256=H1oqG6Eyp-Fu9UCZETPPqqgfGeZQQxzWo0JBg5hDgkE 6292
tcutility/job/postscripts/__init__.py sha256=8SnDTqQRny-Bxu1S3Z79D-HIpzR1OQ0Xxgo8pUi-HU0 82
tcutility/job/postscripts/clean_workdir.py sha256=Y7Fk2MRwCQ9KHpyolPSSzK3YYSUadQrOzY0nMxVMZWE 432
tcutility/job/postscripts/split_crest_xyz.py sha256=insuBxpqDXQEv-x8UG8nGpryvm9mHz0cQ6HYsCB477Q 705
tcutility/job/postscripts/write_converged_geoms.py sha256=KlHh0kPHhMNNjC_O6Ai1PFZ7A652IRd0_rkUV_-srMg 1310
tcutility/results/__init__.py sha256=r-00BW-NYl_s3EE-G_J2YFE5mHzMDlmUSWF5rBgVEg4 3943
tcutility/results/adf.py sha256=Zbbbo97OZ5ZvMGng6c_E-y_SShs7Wl079YCUn3I-JyQ 15905
tcutility/results/ams.py sha256=X5i7f49IbDQ-uZiu2GJx12dTi63CRU60VLsiYupklZw 26737
tcutility/results/cache.py sha256=CP0I8AhBnpqCs1e5HAcKAOPi-M5dnQIE1H1Az0O9EQU 2787
tcutility/results/dftb.py sha256=nCKurhejhk9gL9m5kRkxoULkMoZghhgXvMyS5O3_pwA 3801
tcutility/results/input_blocks sha256=3xCxar5xjTlGxcs5Ds3Lt5sIF0ZDvRGx6k6f-Zih6_0 7614
tcutility/results/orca.py sha256=R0hBvIwMwTOMWCRGpGIsuRMbOdfQhGT2wiH9jhjf3Ks 21410
tcutility/results/result.py sha256=q8G45tifFoAXhXOD4qouA91SLh-Jdi8Vr9Bv13_woC0 7803
tcutility/results/xtb.py sha256=roIjh8g8j2GuUAJTcOENqNkMNlRMqOkpF1MkFEUeLSg 16871
tcutility/typing/__init__.py sha256=8ZRc1sGeVrPBx4lD717BgRaQekyh78QKV9SKsdt638U 3
tcutility/typing/arrays.py sha256=FEjIZYO65Wl0mxPihLANkFXi6fhqnBTZwkNCt6iiMf4 207
TCutility-0.13.0.dist-info/LICENSE sha256=P11LoCN5FkoqN19yKl2yUfjIQw2O3mcUubwLHJc1LSE 1071
TCutility-0.13.0.dist-info/METADATA sha256=SCuQLWyKX32fyD1npvckPZKaTSexdUmiI8TrC8-JvXI 3464
TCutility-0.13.0.dist-info/WHEEL sha256=GJ7t_kWBFywbagK5eo9IoUwLW6oyOeTKmQ-9iHFVNxQ 92
TCutility-0.13.0.dist-info/entry_points.txt sha256=fg2EqOT4WMl_6-TuaVGn6yBJ1c72yZmHFX4URTIKE2U 59
TCutility-0.13.0.dist-info/top_level.txt sha256=EhGjX06lN8-EnJJHghU1Oj7KU0_yvYu2M7F6e8R2N_0 10
TCutility-0.13.0.dist-info/RECORD — —

top_level.txt

tcutility

entry_points.txt

[console_scripts]
tc = tcutility.cli_scripts.tcparser:main