To build this project from the source code in this repository you need to have
- a Fortran compiler supporting Fortran 2008
- meson version 0.53 or newer
- a build-system backend, i.e. ninja version 1.7 or newer
Setup a build with
meson setup _build
You can select the Fortran compiler by the FC environment variable, currently this project supports GCC, Intel and PGI/NVHPC compilers.
To compile the project run
meson compile -C _build
You can run the projects testsuite with
meson test -C _build --print-errorlogs
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
An example application is provided with the mctc-convert program to convert between different supported input formats.
To read an input file using the IO library use the read_structure routine.
The final geometry data is stored in a structure_type:
use mctc_io
use mctc_env
type(structure_type) :: mol
type(error_type), allocatable :: error
call read_structure(mol, "input.xyz", error)
if (allocated(error)) then
print '("[Error]", 1x, a)', error%message
error stop
end ifThe environment library provides a basic error back-propagation mechanism using an allocatable error_type, which is passed to the library routines.
Usually the reader can detect the file type from the suffix of file names.
Alternatively, the filetype enumerator provides the identifiers of all supported file types, which can be passed as optional argument to the read_structure routine.
In a similar way the write_structure routine allows to write a structure_type to a file or unit:
use mctc_io
use mctc_env
type(structure_type) :: mol
type(error_type), allocatable :: error
call write_structure(mol, "output.xyz", error)
if (allocated(error)) then
print '("[Error]", 1x, a)', error%message
error stop
end ifThe mctc-convert program provides a chained reader and writer call to act as a geometry file converter.
Checkout the implementation in app/main.f90.
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.