PythonFZ
/
dvc_lammps_nvt_npt
mirror of https://github.com/PythonFZ/dvc_lammps_nvt_npt.git


  
1

	
2

	
3

	
4

	
5

	
6

	
7

	
8

	
9

	
10

	
11

	
12

	
13

	
14

	
15

	
16

	
17

	
18

	
19

	
20

	
21

	
22

	
23

	
24

	
25

	
26

	
27

	
28

	
29

	
30

	
            import pathlib

from src import (
    EinsteinDiffusionNode,
    LammpsSimulator,
    MDSuiteDB,
    RadialDistributionFunctionNode,
)

if __name__ == "__main__":

    npt_simulator = LammpsSimulator(
        template_file=pathlib.Path("templates", "npt.lmp"),
        input_trajectory="NaCl.xyz",
        name="NPT",
        temperature=-1,
    )
    npt_simulator.write_graph()

    nvt_simulator = LammpsSimulator(
        template_file=pathlib.Path("templates", "nvt.lmp"),
        input_simulation=npt_simulator,
        name="NVT",
        temperature=-1,
    )
    nvt_simulator.write_graph()

    MDSuiteDB(simulator=nvt_simulator).write_graph()
    EinsteinDiffusionNode().write_graph()
    RadialDistributionFunctionNode().write_graph()