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
-
2023-11-24
-
Fixed bugs of
addH
-
Fixed bugs of
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2023-11-22
-
Added the
change_lmp_axis
function -
Added the
coord2zero
function -
Added the
addH
function -
Added the
cut_lmp_atoms
function
-
Added the
-
2023-10-21
-
Added the
exchange_position
function
-
Added the
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2023-10-20
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Added the
change_type_order
function -
Added the
combine_lmp
function -
Added the
cut_lmp
function
-
Added the
-
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;
-
Added the
-
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;
-
Added the
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2023-09-23
-
Replaced the
read_Natoms
to theread_atom_info
function; -
Added the
read_vol
function; -
Added the
read_xyz
function; -
Added the
read_pdb
function;
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Replaced the
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2023-09-22
-
Added the
read_terms
function for reading complex LAMMPS data;
-
Added the
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2023-09-11
-
Added
read_box
function; -
Added
read_Natoms
function; -
Added
read_charges
function;
-
Added