From e05ab69bf40795355c9aa7fc313e4a4580115af7 Mon Sep 17 00:00:00 2001 From: Sam Dareska <37879103+samwaseda@users.noreply.github.com> Date: Wed, 1 Nov 2023 09:09:50 +0100 Subject: [PATCH 1/3] Update README.md Update obsolete import command --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index be4429e..d56be0b 100644 --- a/README.md +++ b/README.md @@ -12,7 +12,7 @@ In the following simple (but complete) example, we create a bcc Fe system using ```python from pyiron import Project -from mc import MC +from mamonca import MC structure = Project('.').create.structure.bulk( name='Fe', From 82356e589498d1d75794c8e795b7eb1dc9f089ca Mon Sep 17 00:00:00 2001 From: Sam Dareska <37879103+samwaseda@users.noreply.github.com> Date: Thu, 2 Nov 2023 08:57:17 +0100 Subject: [PATCH 2/3] Update README.md --- README.md | 16 +++++++++++++--- 1 file changed, 13 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index d56be0b..04040cf 100644 --- a/README.md +++ b/README.md @@ -4,14 +4,24 @@ This code allows you to launch Metropolis Monte Carlo simulations via Heisenberg ## How to compile -Download all files and run `python setup.py build_ext --inplace`. +`mamonca` can be installed directly from conda: + +``` +conda install -c conda-forge mamonca +``` +In order to use build it from the repository, run +``` +git clone https://github.com/samwaseda/mamonca +cd mamonca +python setup.py build_ext --inplace +``` ## First steps: In the following simple (but complete) example, we create a bcc Fe system using [pyiron](http://github.com/pyiron/pyiron) and launch a Metropolis Monte Carlo simulation with a Heisenberg coefficient `J=0.1` (eV) for the first nearest neighbor pairs: ```python -from pyiron import Project +from pyiron_atomistics import Project from mamonca import MC structure = Project('.').create.structure.bulk( @@ -25,7 +35,7 @@ neighbors = structure.get_neighbors() first_shell_tensor = neighbors.get_shell_matrix()[0] mc = MC(len(structure)) -mc.set_heisenberg_coeff(J*first_shell_tensor.toarray()) +mc.set_heisenberg_coeff(J * first_shell_tensor.toarray()) mc.run(temperature=300, number_of_iterations=1000) ``` From ddc6efad905add47f6b7dc4c44d70aad1d456468 Mon Sep 17 00:00:00 2001 From: Sam Dareska <37879103+samwaseda@users.noreply.github.com> Date: Thu, 2 Nov 2023 09:10:07 +0100 Subject: [PATCH 3/3] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 04040cf..f0d5060 100644 --- a/README.md +++ b/README.md @@ -13,7 +13,7 @@ In order to use build it from the repository, run ``` git clone https://github.com/samwaseda/mamonca cd mamonca -python setup.py build_ext --inplace +python setup.py build_ext --user ``` ## First steps: