Installation

Download

The source code for MAISE can be obtained from the commandline by running:

$ git clone https://github.com/maise-guide/maise.git

or

$ git clone git://github.com/maise-guide/maise.git

or

$ wget -O master.zip https://github.com/maise-guide/maise/archive/master.zip
$ unzip master.zip

Compilation

Standard compilation options
- For full compilation, use
```
$ make --jobs
```
- For removal of the compiled object files, use
```
$ make clean
```
- For removal of the compiled object files and libraries, use
```
$ make clean-all
```
During MAISE compilation with $ make --jobs, the script checks if two required external libraries, GSL library and SPGLIB v1.11.2.1, Feb 2019, are present. If not, they will be automatically downloaded to ./ext-dep and installed in ./lib on most systems.
If the GSL or SPGLIB installation is not completed automatically please compile them manually and copy
- libgsl.a, libgslcblas.a and libsymspg.a into the ./lib subdirectory
- the spglib.h header into ./lib/include the subdirectory
- all GSL headers into the ./lib/include/gsl subdirectory.
Note that the standard MAISE compiilation produces lib/libmaise.a. The API section shows how to call MAISE library functions from external codes.

Check

A check script is available in the ./test/ directory which can be run after compiling the maise executable to ensure the proper functionality of the code.

$ check

This script automatically checks for the performance of the code in parsing the data, training the neural network, and evaluating a crystal structure. If the compilation is fine the check script will output so; otherwise error logs will be provided with further information about the issue.

The code has been extensively tested on Linux platforms. We will appreciate users’ feedback on the installation and performance of the package on different platforms.