Command Line Interface

Apart from the Python API, pylimer-tools provides a command line interface (CLI) for various functionalities. This allows you to perform tasks directly from the terminal without writing Python scripts.

Network Generation

Generate crosslinked polymer networks using Monte Carlo procedures.

Network Analysis

Analyze existing polymer networks to compute structural properties.

pylimer-analyse-networks

Basic CLI application reading all passed files, outputting some stats on the structures therein

Arguments:

• files: list of files to read

pylimer-analyse-networks [OPTIONS] [FILES]...

Options

--crosslinker-type <crosslinker_type>

--polymer-name <polymer_name>

Name of the polymer to generate the network for

Options:

pi50 | pi7 | pdms | pi20 | pi34 | cispbd | pib413 | cisp1 | app463 | ipp | app413 | app348 | app | pib | apmma | ips | apma | pi75 | pbd20 | aps | pbd98 | peo | pom | aphma | apva | sbr | p6n | apams | apea | pet | spp | pe413 | apoa | pc | pe | ptfe

Arguments

FILES

Optional argument(s)

LAMMPS Data Statistics

Compute basic statistics from LAMMPS data files.

pylimer-basic-lammps-stats

Basic CLI application reading all passed files, outputting some stats on the structures therein

Arguments:

• files: list of files to read

pylimer-basic-lammps-stats [OPTIONS] [FILES]...

Arguments

FILES

Optional argument(s)

Random Displacement

Randomly displace atoms in a structure file.

pylimer-displace-randomly

Basic CLI application iterating all atoms in a file, displacing them by a bit.

Arguments:

• file: The file to read (and write, with prefix “random-displaced-“)

• max_displacement: The maximum displacement

pylimer-displace-randomly [OPTIONS] FILE [MAX_DISPLACEMENT]

Arguments

FILE

Required argument

MAX_DISPLACEMENT

Optional argument