Python _PotWrapper示例

示例#1

 def setUp(self, **kwargs):
     from pele.optimize.tests.test_nfev import _PotWrapper
     natoms = 18
     self.system = LJCluster(natoms)
     self.x = self.system.get_random_minimized_configuration(
         tol=100.).coords
     self.pot = _PotWrapper(self.system.get_potential())

示例#2

文件： test_transverse_walker.py 项目： borislavujo/pele

 def setUp(self):
     from pele.optimize.tests.test_nfev import _PotWrapper
     self.system = LJCluster(18)
     self.pot = _PotWrapper(self.system.get_potential())

示例#3

文件： test_find_transition_state_hef.py 项目： jdf43/pele

 def setUp(self):
     from pele.optimize.tests.test_nfev import _PotWrapper
     self.system = LJCluster(18)
     self.pot = _PotWrapper(self.system.get_potential())
     self.x = self.system.get_random_minimized_configuration(tol=10.).coords

示例#4

    def setUp(self):
        from pele.optimize.tests.test_nfev import _PotWrapper

        self.system = LJCluster(18)
        self.pot = _PotWrapper(self.system.get_potential())

示例#5

 def setUp(self):
     from pele.optimize.tests.test_nfev import _PotWrapper
     np.random.seed(0)
     self.system = LJCluster(18)
     self.pot = _PotWrapper(self.system.get_potential())
     self.x = self.system.get_random_minimized_configuration(tol=10.).coords

示例#6

文件： test_find_lowest_eigenvector.py 项目： pele-python/pele

 def setUp(self, **kwargs):
     from pele.optimize.tests.test_nfev import _PotWrapper
     natoms = 18
     self.system = LJCluster(natoms)
     self.x = self.system.get_random_minimized_configuration(tol=100.).coords
     self.pot = _PotWrapper(self.system.get_potential())