PR: minimal MTP training script

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.