AtomTools

Collection of atom manupulation tools

Build Status PyPI

name

  • randString
  • get_atoms_name

unit

unit module contains all unit transform function isncluding

  • trans_length
  • trans_abs_energy
  • trans_energy
  • trans_velocity

geo

geo module contains all frequenctly used geometry functions

  • get_atoms_name
  • get_atoms_size

basic measurements

  • get_distance
  • get_angle
  • get_dihedral

matrix measurements

  • get_distance_matrix
  • get_contact_matrix
  • dist_change_matrix
  • freq_dist_change_matrix
  • get_rotation_matrix

coordination transformation

  • cartesian_to_zmatrix
  • cartesian_to_spherical
  • spherical_to_cartesian
  • input_standard_pos_transform

file

file module process all file related with file

  • get_file_content
  • get_filename
  • get_extension

filetype

  • gaussian/gaussian-out/gaussian-fchk/gaussian-chk
  • adf/adf-out
  • POSCAR/vasprun.xml/CONTCAR/INCAR/POTCAR
  • json
  • sdf

TODOS

Project links

Key dates

PyPI data
Data sourced directly from PyPI's database.
  • Released:
Latest release

1 maintainer

PyPI data
Data sourced directly from PyPI's database.
Avatar for skyzhang from gravatar.com skyzhang

Credits

Author/Maintainer: Sky Zhang

License

MIT License (MIT License)

Requires

Python >=3

Classifiers

Report project as malware

Metadata

Project links

Key dates

PyPI data
Data sourced directly from PyPI's database.
  • Released:
Latest release

1 maintainer

PyPI data
Data sourced directly from PyPI's database.
Avatar for skyzhang from gravatar.com skyzhang

Credits

Author/Maintainer: Sky Zhang

License

MIT License (MIT License)

Requires

Python >=3

Classifiers

Report project as malware

Release files for atomtools 1.9.4

For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.

Built distribution (wheel)

Table of built distributions (wheels) for atomtools 1.9.4
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atomtools-1.9.4-py3-none-any.whl 17.9 kB Python 3 none any Details

Release files / atomtools-1.9.4-py3-none-any.whl

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Size 17.9 kB
Tags Python 3
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Uploaded via twine/1.13.0 pkginfo/1.5.0.1 requests/2.23.0 setuptools/39.1.0 requests-toolbelt/0.9.1 tqdm/4.32.1 CPython/3.6.8

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