Metadata-Version: 2.1
Name: readlammpsdata
Version: 1.0.4
Summary: Read lammps data infomations.
Home-page: https://github.com/eastsheng/readlammpsdata
Author: CHENDONGSHENG
Author-email: eastsheng@hotmail.com
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy>=1.25.2

# readlammpsdata

A script for reading LAMMPS data



### Install

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



### Usages

```python
import readlammpsdata as rld

# 0. read Atoms, Masses etc.
Atoms = rld.read_data(lammpsdata.lmp, data_sub_str = "Atoms # full")
Masses = rld.read_data(lammpsdata.lmp, data_sub_str = "Masses")

# 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_Natoms(lmp)
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))
```

### Fixes

- 2023-09-23
  - [x] Add the `read_atom_info` function
  - [x] Add the `read_vol` function
  - [x] Add the `read_xyz` function
  - [x] Add the `read_pdb` function

- 2023-09-22
  - [x] Add the `read_terms` function for reading complex LAMMPS data

- 2023-09-11
- [x] Add `read_box ` function.
  
- [x] Add `read_Natoms ` function.
  
- [x] Add `read_charges ` function.
