updated

mushroomfire · Apr 12, 2024 · 41d4623 · 41d4623
1 parent 94f4718
commit 41d4623
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Showing 2 changed files with 13 additions and 13 deletions.
diff --git a/mdapy/nep/_nep.cpp b/mdapy/nep/_nep.cpp
@@ -19,10 +19,10 @@ struct Atom {
   std::vector<double> box, position, potential, force, virial, descriptor;
 };
 
-class NepCalculator
+class NEPCalculator
 {
   public:
-    NepCalculator(std::string);
+    NEPCalculator(std::string);
     void setAtoms(py::array, py::array, py::array);
     std::tuple<std::vector<double>, std::vector<double>, std::vector<double>> calculate(py::array, py::array, py::array);
     py::dict info;
@@ -36,7 +36,7 @@ class NepCalculator
     bool HAS_SETATOMS=false;
 };
 
-NepCalculator::NepCalculator(std::string _model_file)
+NEPCalculator::NEPCalculator(std::string _model_file)
 {
   model_file = _model_file;
   calc = NEP3(model_file);
@@ -54,7 +54,7 @@ NepCalculator::NepCalculator(std::string _model_file)
   info["element_list"] = calc.element_list;
 }
 
-void NepCalculator::setAtoms(
+void NEPCalculator::setAtoms(
   py::array _type,
   py::array _box,
   py::array _position)
@@ -84,7 +84,7 @@ void NepCalculator::setAtoms(
   HAS_SETATOMS = true;
 }
 
-std::tuple<std::vector<double>, std::vector<double>, std::vector<double>> NepCalculator::calculate(
+std::tuple<std::vector<double>, std::vector<double>, std::vector<double>> NEPCalculator::calculate(
   py::array _type,
   py::array _box,
   py::array _position
@@ -100,7 +100,7 @@ std::tuple<std::vector<double>, std::vector<double>, std::vector<double>> NepCal
   return std::make_tuple(atom.potential, atom.force, atom.virial);
 }
 
-std::vector<double> NepCalculator::get_descriptors(
+std::vector<double> NEPCalculator::get_descriptors(
   py::array _type,
   py::array _box,
   py::array _position
@@ -115,10 +115,10 @@ std::vector<double> NepCalculator::get_descriptors(
 
 PYBIND11_MODULE(_nep, m){
     m.doc() = "nep";
-    py::class_<NepCalculator>(m, "NepCalculator")
+    py::class_<NEPCalculator>(m, "NEPCalculator")
 		.def(py::init<std::string>())
-    .def_readonly("info", &NepCalculator::info)
-		.def("calculate", &NepCalculator::calculate)
-    .def("get_descriptors", &NepCalculator::get_descriptors)
+    .def_readonly("info", &NEPCalculator::info)
+		.def("calculate", &NEPCalculator::calculate)
+    .def("get_descriptors", &NEPCalculator::get_descriptors)
 		;
 }
diff --git a/mdapy/potential.py b/mdapy/potential.py
@@ -11,13 +11,13 @@
     from tool_function import _check_repeat_cutoff
     from replicate import Replicate
     from neighbor import Neighbor
-    from nep._nep import NepCalculator
+    from nep._nep import NEPCalculator
 except Exception:
     from .plotset import set_figure
     from .tool_function import _check_repeat_cutoff
     from .replicate import Replicate
     from .neighbor import Neighbor
-    from _nep import NepCalculator
+    from _nep import NEPCalculator
 
 
 @ti.data_oriented
@@ -704,7 +704,7 @@ class NEP:
     def __init__(self, filename) -> None:
 
         self.filename = filename
-        self._nep = NepCalculator(filename)
+        self._nep = NEPCalculator(filename)
         self.info = self._nep.info
         self.rc = max(self.info["radial_cutoff"], self.info["angular_cutoff"])