diff --git a/pyiron_potentialfit/mlip/mlip.py b/pyiron_potentialfit/mlip/mlip.py index 7e00b0b6..519559a8 100644 --- a/pyiron_potentialfit/mlip/mlip.py +++ b/pyiron_potentialfit/mlip/mlip.py @@ -47,6 +47,7 @@ class Mlip(GenericJob, PotentialFit): def __init__(self, project, job_name): super(Mlip, self).__init__(project, job_name) + state.publications.add(self.publication) self.__version__ = "0.1.0" self.__name__ = "Mlip" self._executable_activate() @@ -55,6 +56,28 @@ def __init__(self, project, job_name): self._command_line = CommandLine() self._potential = MtpPotential() + @property + def publication(self): + return { + "mlip": { + "mlip": { + "title": "The MLIP package: moment tensor potentials with MPI and active learning", + "journal": "Machine Learning: Science and Technology", + "volume": "2", + "number": "2", + "year": "2020", + "doi": "10.1088/2632-2153/abc9fe", + "url": "https://iopscience.iop.org/article/10.1088/2632-2153/abc9fe", + "author": [ + "Ivan S Novikov", + "Konstantin Gubaev", + "Evgeny V Podryabinkin", + "Alexander V Shapeev", + ], + } + } + } + def _executable_activate(self, enforce=False): if self._executable is None or enforce: if len(self.__module__.split(".")) > 1: