lumol
Universal extensible molecular simulation engine
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Download Latest Version (.zip)- argon.pdb
- argon.toml
- nacl.pdb
- nacl.toml
- propane.pdb
- propane.toml
- water.pdb
- water.toml
- mod.rs
- argon.rs
- nacl.rs
- propane.rs
- water.rs
- external.rst
- index.rst
- intro.rst
- index.rst
- index.rst
- simulation.rst
- system.rst
- units.rst
- argon.toml
- argon.xyz
- argon.zip
- nacl.toml
- nacl.xyz
- nacl.zip
- pack.sh
- water-fSCP.toml
- water.toml
- water.xyz
- water.zip
- electrostatic.rst
- index.rst
- non_bonded.rst
- organisation.rst
- potentials.rst
- restrictions.rst
- index.rst
- mc.rst
- md.rst
- min.rst
- output.rst
- configuration.rst
- index.rst
- index.rst
- input.rst
- log.rst
- argon.rst
- index.rst
- nacl.rst
- water.rst
- conf.py
- faq.rst
- index.rst
- installation.rst
- lumol.css
- layout.html
- sidebar-toc.html
- .gitignore
- index.html
- KaTeX.html
- Makefile
- README.md
- requirements.txt
- binary.pdb
- binary.toml
- CO2.pdb
- ethane.xyz
- H2O.pdb
- nacl.toml
- nacl.xyz
- simulation.toml
- spce.xyz
- xenon.xyz
- argon.rs
- binary.rs
- custom-potential.rs
- ethane.toml
- input.rs
- minimization.rs
- nacl.rs
- xenon.rs
- ewald.rs
- mod.rs
- wolf.rs
- computations.rs
- functions.rs
- mod.rs
- pairs.rs
- restrictions.rs
- bonding.rs
- cells.rs
- composition.rs
- configuration.rs
- connect.rs
- mass.rs
- mod.rs
- molecules.rs
- particles.rs
- cache.rs
- chfl.rs
- compute.rs
- energy.rs
- interactions.rs
- mod.rs
- system.rs
- arrays.rs
- complex.rs
- matrix.rs
- mod.rs
- vectors.rs
- macros.rs
- mod.rs
- thread_vec.rs
- xyz.rs
- consts.rs
- lib.rs
- math.rs
- units.rs
- Cargo.toml
- angles.rs
- coulomb.rs
- mod.rs
- pairs.rs
- potentials.rs
- logging.rs
- mc.rs
- md.rs
- min.rs
- mod.rs
- outputs.rs
- propagator.rs
- simulations.rs
- system.rs
- alternator.rs
- error.rs
- extract.rs
- lib.rs
- angles.toml
- bonds.toml
- born.toml
- buckingham.toml
- charges.toml
- cos-harmonic.toml
- coulomb.toml
- dihedrals.toml
- gaussian.toml
- harmonic.toml
- lj.toml
- mie.toml
- morse.toml
- pairs.toml
- torsion.toml
- version.toml
- angles.toml
- bonds.toml
- dihedrals.toml
- ewald.toml
- pairs.toml
- wolf.toml
- controls.toml
- integrator.toml
- log.toml
- mc-acceptance.toml
- mc-move.toml
- mc-update-frequency.toml
- mc.toml
- md.toml
- minimization.toml
- outputs.toml
- simulations.toml
- system.toml
- thermostat.toml
- version.toml
- logging.toml
- mc.toml
- md-1.toml
- md-2.toml
- md-3.toml
- md-4.toml
- md.toml
- min.toml
- potentials.toml
- system.toml
- CO2.xyz
- input.rs
- README.md
- Cargo.toml
- mod.rs
- resize.rs
- rotate.rs
- translate.rs
- mod.rs
- monte_carlo.rs
- controls.rs
- integrators.rs
- mod.rs
- molecular_dynamics.rs
- thermostats.rs
- minimization.rs
- mod.rs
- steepest_descent.rs
- cell.rs
- custom.rs
- energy.rs
- forces.rs
- mod.rs
- properties.rs
- stress.rs
- tests.rs
- trajectory.rs
- lib.rs
- propagator.rs
- simulations.rs
- velocities.rs
- thermostats.rs
- Cargo.toml
- check-whitespaces.py
- generate-docs.sh
- install-travis.sh
- list-test-executables.py
- setup-travis.sh
- requirements.txt
- input.rs
- lib.rs
- main.rs
- sim.rs
- argon.pdb
- npt.toml
- ethane.pdb
- ethane.toml
- npt.toml
- helium.pdb
- nvt.toml
- ewald.toml
- npt-ewald.toml
- npt-wolf.toml
- nvt-ewald.toml
- nvt-wolf.toml
- water.pdb
- water.xyz
- wolf.toml
- butane.toml
- butane.xyz
- nve.toml
- helium-gas.pdb
- helium.xyz
- npt-berendsen-barostat.toml
- nve-leap-frog.toml
- nve-perfect-gas.toml
- nve-shifted.toml
- nve-table.toml
- nve-velocity-verlet.toml
- nve-verlet.toml
- methane.toml
- methane.xyz
- nve.toml
- ewald-kspace.toml
- ewald.toml
- npt-wolf-small.toml
- nve-ewald-kspace.toml
- nve-ewald-small.toml
- nve-wolf-small.toml
- small.xyz
- wolf.toml
- big.pdb
- ewald.toml
- nve-ewald.toml
- nve-wolf.toml
- small.pdb
- wolf.toml
- lj-1.toml
- lj-1.xyz
- lj-2.toml
- lj-2.xyz
- lj-3.toml
- lj-3.xyz
- lj-4.toml
- lj-4.xyz
- forces-10-1.xyz
- forces-10-2.xyz
- forces-10-3.xyz
- forces-10-4.xyz
- forces-9-1.xyz
- forces-9-2.xyz
- forces-9-3.xyz
- forces-9-4.xyz
- spce-1.xyz
- spce-2.xyz
- spce-3.xyz
- spce-4.xyz
- mod.rs
- docs.rs
- mc-argon.rs
- mc-ethane.rs
- mc-helium.rs
- mc-water.rs
- md-butane.rs
- md-helium.rs
- md-methane.rs
- md-nacl.rs
- md-water.rs
- nist-lj.rs
- nist-spce.rs
- argon.toml
- argon.xyz
- lib.rs
- main.rs
- Cargo.toml
- .codecov.yml
- .gitignore
- AUTHORS
- build.rs
- Cargo.toml
- Contributing.md
- LICENSE
- README.md
- rustfmt.toml
# Installation Guide
1. Get the code
git clone https://github.com/lumol-org/lumol
Downloads the entire project code from GitHub to your computer.
cd lumol
Moves into the project folder you just downloaded.
2. Official Install Script
Easy RecommendedPrerequisites
- Rust (rustup) Rust is required to use cargo.
cargo install --git https://github.com/lumol-org/lumol
Builds and installs the package published on crates.io β no need to clone the repo yourself.
After installing, open a new terminal and run the program's version command (e.g. --version) to confirm it worked.
Pulled directly from this repo's README.
3. Python
EasyPrerequisites
pip install -r doc/requirements.txt
Installs the Python libraries listed in requirements.txt (or similar).
python <μ€νν νμΌλͺ
>.py # READMEμμ μ νν μ€ν νμΌλͺ
μ νμΈνμΈμ
Runs the Python script (or module).
If it runs without errors and prints output in the terminal, it worked.
4. Rust
MediumPrerequisites
- Git Needed to download the project code from GitHub.
- Rust (rustup) Installing via rustup also installs cargo.
cargo install --git https://github.com/lumol-org/lumol
Builds and installs the package published on crates.io β no need to clone the repo yourself.
If cargo build finishes without errors, it worked. The executable is created under target/.
Pulled directly from this repo's README.
5. Make
MediumPrerequisites
- Git Needed to download the project code from GitHub.
- Make Usually pre-installed on Linux/macOS. On Windows, install separately (e.g. via MSYS2 or WSL).
cd doc
This project's files live in a subfolder, so move into it first.
make
Compiles the code based on the generated build configuration to produce an executable.
If it finishes without errors, it worked. Try running the generated executable directly.
// repository documentation
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