Ecosyste.ms: Awesome

An open API service indexing awesome lists of open source software.

Awesome Lists | Featured Topics | Projects

https://github.com/mspraggs/pyQCD

pyQCD provides a Python library for running small-scale lattice QCD simulations on desktop and workstation computers.
https://github.com/mspraggs/pyQCD

Last synced: 14 days ago
JSON representation

pyQCD provides a Python library for running small-scale lattice QCD simulations on desktop and workstation computers.

Awesome Lists containing this project

README 

        
# pyQCD



**Master**|[![Travis CI Build Status](https://travis-ci.org/mspraggs/pyQCD.svg?branch=master)](https://travis-ci.org/mspraggs/pyQCD)

:---:|:---:

**Development**|[![Travis CI Build Status](https://travis-ci.org/mspraggs/pyQCD.svg?branch=devel)](https://travis-ci.org/mspraggs/pyQCD)



pyQCD is an extensible Python package for building and testing lattice

field theory measurements on desktop and workstation computers.



## Features



- Native implementations of lattice QCD algorithms using C++11, exposed to

  Python using Cython with full NumPy interoperability.

- Complete implementation of Wilson's formulation of lattice QCD by way of both

  fermionic and gluonic actions.

- Rectangle-improved gauge actions (Symanzik and Iwasaki).

- Conjugate gradient sparse matrix solver (with and without even-odd

  preconditioning).

- Support for multiple lattice layouts (currently lexicographic and even-odd

  site orderings).

- Functionality to reconfigure package for different precisions and numbers of

  colours.

- Pseudo-heatbath gauge field update algorithm.

- Shared-memory parallelism using OpenMP.



## Installation



*Building and testing has only been conducted only on Debian-based Linux OSes, 

so YMMV. Please report any installation bugs using GitHub's issue tracker and

I'll do my best to help you out. Build variables (flags, include search paths

etc.) may be found in* pyQCD/utils/build/\_\_init\_\_.py.



First you'll need a couple of things:

- C++ compiler supporting the C++11 standard and GCC build flags (e.g. GCC,

  clang, MinGW, etc.);

- Eigen 3 linear algebra library, either by installing via your package manager

  or by downloading the headers from [here](http://eigen.tuxfamily.org).

  

Once you have these requirements, you're ready to install. Create a virtual

environment if that's your thing, then run this command in the root of the pyQCD

package tree:



    pip install .

    

If you don't have pip installed then the following command should definitely

work:



    python setup.py install

    

If you want to run the unit tests, you'll need CMake version 2.8 or above. Run:



    mkdir build && cd build

    cmake .. && make run_tests

    pyQCD/tests/run_tests

    

Basic tests are also available for the Python code using py.test. Simply run

`py.test` in the package's source directory once you've installed the package.

    

## Usage



Python code and C++ extensions are currently spread across four modules:

- pyQCD.core: basic types, including colour vectors and matrices, their lattice

  equivalents and layout classes;

- pyQCD.gauge: gauge actions and gauge field observables;

- pyQCD.fermions: fermion actions;

- pyQCD.algorithms: gauge field update algorithms and sparse matrix solvers.



Create a gauge field on a lattice with spatial extent L = 8 and temporal extent

T = 16 and update it 100 times using Wilson's gauge action and the heatbath

algorithm:



```python

from pyQCD.algorithms import Heatbath

from pyQCD.gauge import WilsonGaugeAction, average_plaquette, cold_start



# Create a gauge field with all matrices set to the identity, laid out

# lexicographically

gauge_field = cold_start([16, 8, 8, 8])

# Create a Wilson gauge action instance with beta = 5.5

action = WilsonGaugeAction(5.5, gauge_field.layout)

# Create a heatbath update instance

heatbath_updater = Heatbath(gauge_field.layout, action)



# Update the gauge field 100 times

heatbath_updater.update(gauge_field, 100)

# Show link at (t, x, y, z) = (0, 0, 0, 0) and mu = 0

print(gauge_field[0, 0, 0, 0, 0])

```

    

Now use the resulting gauge field to solve the Dirac equation using Wilson's

fermion action and even-odd preconditioned conjugate gradient



```python

from pyQCD.algorithms import conjugate_gradient_eoprec

from pyQCD.core import EvenOddLayout, LatticeColourVector

from pyQCD.fermions import WilsonFermionAction



# Gauge field must be even-odd partitioned for even-odd solver to work

lexico_layout = gauge_field.layout

even_odd_layout = EvenOddLayout(lexico_layout.shape)

gauge_field.change_layout(even_odd_layout)



# Create the Wilson action with dimensionless mass of 0.4 and periodic

# boundary conditions

fermion_action = WilsonFermionAction(0.4, gauge_field, [0] * 4)



# Create a point source

rhs = LatticeColourVector(lexico_layout, 4)

rhs[0, 0, 0, 0, 0, 0] = 1.0

rhs.change_layout(even_odd_layout)



# Solve Dirac equation

sol, num_iterations, err = conjugate_gradient_eoprec(

    fermion_action, rhs, 1000, 1e-10)

print("Finsihed solving after {} iterations. Solution has error = {}"

      .format(num_iterations, err))



# Change layout of sol back to lexicographic to enable numpy-functionality

sol.change_layout(lexico_layout)

# Print solution at (t, x, y, z) = (0, 0, 0, 0)

print(sol[0, 0, 0, 0])

```



## Reconfiguring for Different Theories



By default pyQCD supports conventional lattice QCD with three colours. The

source code can be reconfigured to use a different number of colours, like so:



    python setup.py codegen --num-colours=[number of colours]

    

This will regenerate the Cython code that interfaces the underlying C++ code

with Python. You'll then need to compile and install the extension modules again

by rerunning `pip install .` or `python setup.py install`.



The `codegen` command currently also accepts `--precision` and

`--representation` flags. Note that the package currently only supports

QCD in the fundamental representation. Supported precision options are "double"

(the default) and "float".