A script for reading and modifying LAMMPS data

# install from github
git clone git@github.com:eastsheng/readlammpsdata.git
cd readlammpsdata
pip install .
# install from pypi
pip install readlammpsdata

import readlammpsdata as rld

# 0. read Atoms, Masses etc.
Atoms = rld.read_data(lmp, data_sub_str = "Atoms # full")
Masses = rld.read_data(lmp, data_sub_str = "Masses")
PairCoeffs = rld.read_data(lmp, data_sub_str = "Pair Coeffs")
Bonds = rld.read_data(lmp, data_sub_str = "Bonds")

# 1. read box size
xyz = rld.read_box(lmp)
Lx = xyz["xhi"]-xyz["xlo"]
print(xyz)
print(Lx)

# 2. read atomic number 
Natoms = rld.read_atom_info(lmp,"atoms")
print("Number of atoms is %s" %Natoms)

# 3. read charges 
charges = rld.read_charges(lmp)
print("Charges of atoms are %s" %charges)
print(round(sum(charges),6))
# 4. ......
print(help(rld)) # for read all functions

• read more

• 2023-11-24

  • Fixed bugs of addH

• 2023-11-22

  • Added the change_lmp_axis function
  • Added the coord2zero function
  • Added the addH function
  • Added the cut_lmp_atoms function

• 2023-10-21

  • Added the exchange_position function

• 2023-10-20

  • Added the change_type_order function
  • Added the combine_lmp function
  • Added the cut_lmp function

• 2023-10-17

  • Added the move_boundary function;

  • Added the density function;

• 2023-10-16

  • Added the modify_methane_hydrate function;
  • Added the modify_header function;
  • Added the add_atoms function;
  • Added the array2str function;

• 2023-10-12

  • Added the sort_lmp function;

  • Added the lmp2xyz function;

  • Added the msi2clayff function;

  • Added the lmp2tip4p function;

• 2023-10-08

  • Added the pdb2xyz function;
  • Added the read_formula function;
  • Added the modify_pos function;
  • Added the modify_pore_size function;

• 2023-09-23

  • Replaced the read_Natoms to the read_atom_info function;
  • Added the read_vol function;
  • Added the read_xyz function;
  • Added the read_pdb function;

• 2023-09-22

  • Added the read_terms function for reading complex LAMMPS data;

• 2023-09-11

  • Added read_box function;
  • Added read_Natoms function;
  • Added read_charges function;