Skip to content

Commit

Permalink
Add publication reference for MTP
Browse files Browse the repository at this point in the history
  • Loading branch information
pmrv committed Jul 16, 2024
1 parent 610c09d commit 95775a3
Showing 1 changed file with 23 additions and 0 deletions.
23 changes: 23 additions & 0 deletions pyiron_potentialfit/mlip/mlip.py
Original file line number Diff line number Diff line change
Expand Up @@ -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()
Expand All @@ -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:
Expand Down

0 comments on commit 95775a3

Please sign in to comment.