Molecular structure store for testing

Installation

To build this project from the source code in this repository you need to have a Fortran compiler supporting Fortran 2008 and one of the supported build systems:

• meson version 0.53 or newer, with a build-system backend, i.e. ninja version 1.7 or newer
• cmake version 3.14 or newer, with a build-system backend, i.e. ninja version 1.10 or newer
• fpm version 0.2.0 or newer

Supported for this project are GCC and Intel compilers.

Building with meson

Setup a build with

meson setup _build

You can select the Fortran compiler by the FC environment variable. To compile the project run

meson compile -C _build

To include mstore in your project add the following wrap file to your subprojects directory:

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

You can retrieve the dependency from the wrap fallback with

mstore_dep = dependency('mstore', ['mstore', 'mstore_dep'])

and add it as dependency to your targets.

Building with CMake

Setup a new build with

cmake -B _build -G Ninja

You can select the Fortran compiler by the FC environment variable. To compile the project run

cmake --build _build

To include mstore in your CMake project retrieve it using the FetchContent module:

if(NOT TARGET mstore)
  set("mstore-url" "https://github.com/grimme-lab/mstore")
  message(STATUS "Retrieving mctc-lib from ${mstore-url}")
  include(FetchContent)
  FetchContent_Declare(
    "mstore"
    GIT_REPOSITORY "${mstore-url}"
    GIT_TAG "HEAD"
  )
  FetchContent_MakeAvailable("mstore")
endif()

And link against the "mstore" interface library.

target_link_libraries("${PROJECT_NAME}-lib" PUBLIC "mstore")

Building with fpm

Invoke fpm in the project root with

fpm build

You can access the mstore-info and mstore-fortranize programs using the run subcommand

fpm run mstore-info

To use mstore for testing include it as development dependency in your package manifest

[dev-dependencies]
mstore.git = "https://github.com/grimme-lab/mstore"

Example

To use this project in your testsuite just invoke the get_structure routine of the mstore module:

use mctc_io
use mstore
type(structure_type) :: mol

call get_structure(mol, "MB16-43", "01")

The get_structure routine loads a geometry, here 01, of a benchmark set, here MB16-43, into a structure_type. Currently available benchmark sets are

• Amino20x4
• But14diol
• Heavy28
• ICE10
• IL16
• MB16-43
• UPU23
• X23

Furthermore, some test systems beyond published benchmark sets are also collected:

• f-block

For the detailed record names of the benchmarks look up the respective benchmark entry.

License

Licensed under the Apache License, Version 2.0 (the “License”); you may not use this file except in compliance with the License. You may obtain a copy of the License at http://www.apache.org/licenses/LICENSE-2.0

Unless required by applicable law or agreed to in writing, software distributed under the License is distributed on an “as is” basis, without warranties or conditions of any kind, either express or implied. See the License for the specific language governing permissions and limitations under the License.

Unless you explicitly state otherwise, any contribution intentionally submitted for inclusion in this project by you, as defined in the Apache-2.0 license, shall be licensed as above, without any additional terms or conditions.