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README_mtp.md

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MTP README

How to setup:

We use the maml (MAterials Machine Learning) library for the MTP implementation.

pip install maml

To make MTP works, we also need the mlp library https://gitlab.com/ashapeev/mlip-3

Instructions to install on a Mac

First, install open-mpi with brew. Beware that open-mpi uses Mac gcc compiler, not the brew gcc, which is not linked to a gfortran compiler. Set the path properly.

brew install gcc  
export HOMEBREW_CC=gcc-13  # gcc-13 is brew gcc: /usr/local/bin/gcc-13
export HOMEBREW_CXX=g++-13  # brew g++
brew install openmpi --build-from-source

If openmpi is already installed, but doesn't work because of the gcc / gfortran unlinkable, you can reinstall

export HOMEBREW_CC=gcc-13  # gcc-13 is brew gcc: /usr/local/bin/gcc-13
export HOMEBREW_CXX=g++-13  # brew g++
brew reinstall openmpi --build-from-source

Build instructions from the package

Then, you can install MLIP

git clone https://gitlab.com/ashapeev/mlip-3.git

The build instructions are supposed to be:

cd mlip-3
./configure
make mlip

Corrected build instructions

But this doesn't work. Instead, we have to use cmake:

cd mlip-3
./configure
mkdir build              # create a build directory
cd build
cmake ..                 # configuration

But this doesn't work either, because the cmake instructions are missing from the repo.

cp mlip3_missing_files/CMakeLists.txt mlip-3/CMakeLists.txt
cp mlip3_missing_files/src_CMakeLists.txt mlip-3/src/CMakeLists.txt
cp mlip3_missing_files/test_CMakeLists.txt mlip-3/test/CMakeLists.txt
cp mlip3_missing_files/src_mlp_CMakeLists.txt mlip-3/src/mlp/CMakeLists.txt
cp mlip3_missing_files/src_common_CMakeLists.txt mlip-3/src/common/CMakeLists.txt
cp mlip3_missing_files/src_drivers_CMakeLists.txt mlip-3/src/drivers/CMakeLists.txt
cp mlip3_missing_files/src_external_CMakeLists.txt mlip-3/src/external/CMakeLists.txt
cp mlip3_missing_files/test_selftest_CMakeLists.txt mlip-3/test/self-test/CMakeLists.txt
cp mlip3_missing_files/test_examples_CMakeLists.txt mlip-3/test/examples/CMakeLists.txt
cp mlip3_missing_files/test_examples_00_CMakeLists.txt mlip-3/test/examples/00.convert_vasp_outcar/CMakeLists.txt
cp mlip3_missing_files/test_examples_01_CMakeLists.txt mlip-3/test/examples/01.train/CMakeLists.txt
cp mlip3_missing_files/test_examples_02_CMakeLists.txt mlip-3/test/examples/02.check_errors/CMakeLists.txt
cp mlip3_missing_files/test_examples_03_CMakeLists.txt mlip-3/test/examples/03.calculate_efs/CMakeLists.txt
cp mlip3_missing_files/test_examples_04_CMakeLists.txt mlip-3/test/examples/04.calculate_grade/CMakeLists.txt
cp mlip3_missing_files/test_examples_05_CMakeLists.txt mlip-3/test/examples/05.cut_extrapolative_neighborhood/CMakeLists.txt
cp mlip3_missing_files/test_examples_06_CMakeLists.txt mlip-3/test/examples/06.select_add/CMakeLists.txt
cp mlip3_missing_files/test_examples_07_CMakeLists.txt mlip-3/test/examples/07.relax/CMakeLists.txt
cp mlip3_missing_files/test_examples_08_CMakeLists.txt mlip-3/test/examples/08.relax_preselect/CMakeLists.txt
cp -r mlip3_missing_files/cmake mlip-3/
cp mlip3_missing_files/mlp_commands.cpp mlip-3/src/mlp/mlp_commands.cpp

A .sh file is provided in the missing_data folder for this. For the last file, we commented the tests as they were not working.

The CMakeLists files are based on those present in MLIP-2, but modified for the content of MLIP-3.

We can now compile.

On mac, we use openblas:

cmake .. -DBLAS_ROOT=/usr/local/opt/openblas/
make

This takes a few minutes and raises a lot of warnings. If no error message appears, then MLIP has compiled!

You can try running the tests in mlip-3/test/examples/ and compare to the results in the respective sample_out folder. This can be done automatically with the following command:

make tests

Running MLIP

If the installation is successful, the command is

mlip-3/build/mlp

This is called by the train_mtp.py script.