Merge branch 'master' into development

.github/workflows/flare.yml

@@ -38,7 +38,7 @@ jobs:
 
     - name: Build
       run: |
-        sudo apt install liblapacke liblapacke-dev
+        sudo apt install liblapacke liblapacke-dev libopenmpi-dev
         mkdir ${BUILD_DIR}
         cd ${BUILD_DIR}
 

CMakeLists.txt

@@ -13,6 +13,8 @@ set(CMAKE_CXX_STANDARD 11)
 set(CMAKE_CXX_STANDARD_REQUIRED ON)
 set(CMAKE_CXX_EXTENSIONS OFF)
 
+set(CMAKE_OSX_ARCHITECTURES "x86_64")
+
 set(FLARE_PYTHON_VERSION "" CACHE STRING "Python version to use for compiling modules")
 
 if(NOT CMAKE_BUILD_TYPE)
@@ -88,6 +90,7 @@ set(PYBIND11_FINDPYTHON ON)
 FetchContent_Declare(
     pybind11
     GIT_REPOSITORY https://github.com/pybind/pybind11
+    GIT_TAG v2.13.0
 )
 FetchContent_MakeAvailable(pybind11)
 ###############################################################################

README.md

@@ -32,8 +32,8 @@ Documentation of the code can be accessed here: https://mir-group.github.io/flar
 
 ### Google Colab Tutorials
 
-[FLARE (ACE descriptors + sparse GP)](https://colab.research.google.com/drive/1rZ-p3kN5CJbPJgD8HuQHSc7ecmwZYse6).
-The tutorial shows how to run flare with ACE and SGP on energy and force data, demoing "offline" training on the MD17 dataset and "online" on-the-fly training of a simple aluminum force field. All the trainings use yaml files for configuration.
+[FLARE (ACE descriptors + sparse GP)](https://colab.research.google.com/drive/1QcHf5FVU_juZOvQ49FliJVzhon8MJ6PO)
+The tutorial shows how to run flare with ACE and SGP on energy and force data, demoing "offline" training on the MD17 dataset and "online" on-the-fly training of a simple aluminum force field.
 
 [FLARE (LAMMPS active learning)](https://bit.ly/flarelmpotf)
 This tutorial demonstrates new functionality for running active learning all within LAMMPS, with LAMMPS running the dynamics to allow arbitrarily complex molecular dynamics workflows while maintaining a simple interface. This also demonstrates how to use the C++ API directly from Python through `pybind11`. Finally, there's a simple demonstration of phonon calculations with FLARE using `phonopy`.