Atomic Partial Charge Model

Electronegativity equilibration model for atomic partial charges.

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

Currently this project supports 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

You can run the projects testsuite with

meson test -C _build --print-errorlogs

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

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

You can retrieve the dependency from the wrap fallback with

multicharge_dep = dependency('multicharge', fallback: ['multicharge', 'multicharge_dep'])

and add it as dependency to your targets.

Building with CMake

Alternatively, this project can be build with CMake (in this case ninja 1.10 or newer is required):

cmake -B _build -G Ninja

To compile the project with CMake run

cmake --build _build

You can run the project testsuite with

pushd _build && ctest && popd

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

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

And link against the "multicharge" interface library.

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

Building with fpm

Invoke fpm in the project root with

fpm build

To run the testsuite use

fpm test

You can access the multicharge program using the run subcommand

fpm run -- --help

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

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

Usage

For an overview over all command line arguments use the --help argument or checkout the multicharge(1) manpage.

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.

molpro / multicharge