MCTC-library

Common tool chain for working with molecular structure data in various applications. This library provides a unified way to perform operations on molecular structure data, like reading and writing to common geometry file formats.

Input and Output

The IO module (mctc_io) provides access to a common type to declare molecular structure data (structure_type). Also, reader routines (mctc_io_read) to obtain structure_type objects from input files are available. To write a structure_type object a set of writer routines are available as well (mctc_io_write).

Standard environment

The tool chain library provides an environment module (mctc_env) to allow the usage of common constants across different users. For a minimal error handling the error_type is available and should be passed as allocatable type to the library procedures. The allocation status of the error_type is used to determine failed executions and the respective error message is stored transparently in the error_type.

Light testing framework

Additionally, the environment module provides a testsuite implementation to setup a slim and light testing framework in dependent applications. The test framework can be easily setup by the mctc_env_testing module.

Getting Started

Meson

Create a new meson project and include mctc-lib either as git-submodule in your subprojects directory or create a wrap file to fetch it from upstream:

[wrap-git]
directory = mctc-lib
url = https://github.com/grimme-lab/mctc-lib
revision = head

To load the project the necessary boilerplate code for subprojects is just

mctc_prj = subproject(
  'mctc-lib',
  version: '>=0.1',
  default_options: [
    'default_library=static',
  ],
)
mctc_dep = mctc_prj.get_variable('mctc_dep')

Now you can add mctc_dep to your dependencies and access the public API by the mctc module.

We recommend to set the default library type of mctc-lib to static when linking your applications or library against it. Note for library type both and shared mctc-lib will install itself along with your project.

For more fine-tuned control you can access:

• the library target with mctc_lib
• the private include dir of this target, containing the Fortran module files, with mctc_inc
• the license files of mctc-lib with mctc_lic

If you are linking your application statically against mctc-lib and still want to distribute the license files of mctc-lib (thank you), just use

install_data(
  mctc_prj.get_variable('mctc_lic'),
  install_dir: get_option('datadir')/'licenses'/meson.project_name()/'mctc-lib',
)

Fortran Package Manager (fpm)

This project supports fpm as build system as well. Just add it to the dependencies in your fpm.toml file:

[dependencies]
[dependencies.mctc-lib]
git = "https://github.com/grimme-lab/mctc-lib"