avoid the call of pyocse to render doc

MaterSim · Aug 29, 2024 · b8f1064 · b8f1064
1 parent 3c479a7
commit b8f1064
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Showing 2 changed files with 7 additions and 2 deletions.
diff --git a/pyxtal/interface/lammpslib.py b/pyxtal/interface/lammpslib.py
@@ -9,7 +9,10 @@
 from ase.constraints import UnitCellFilter, FixSymmetry
 from ase.optimize import LBFGS
 from ase.optimize.fire import FIRE
-from lammps import lammps
+try:
+    from lammps import lammps
+except:
+    raise NotImplementedError('PLZ INSTALL lammps first')
 
 
 #

diff --git a/pyxtal/optimize/base.py b/pyxtal/optimize/base.py
@@ -19,7 +19,6 @@
 from pymatgen.analysis.structure_matcher import StructureMatcher
 from numpy.random import Generator
 
-from pyocse.parameters import ForceFieldParameters, compute_r2, get_lmp_efs
 from pyxtal.molecule import find_rotor_from_smile, pyxtal_molecule
 from pyxtal.representation import representation
 from pyxtal.util import new_struc
@@ -159,6 +158,8 @@ def __init__(
             self.parameters = None
             self.ff_opt = False
         else:
+            from pyocse.parameters import ForceFieldParameters
+
             self.ff_parameters = ff_parameters
             self.reference_file = reference_file
             self.parameters = ForceFieldParameters(
@@ -367,6 +368,7 @@ def ff_optimization(self, xtals, N_added, N_min=50, dE=2.5, FMSE=2.5):
             FMSE (float): the cutoff Force MSE value
         """
         from pyocse.utils import reset_lammps_cell
+        from pyocse.parameters import compute_r2, get_lmp_efs
 
         numMols = [xtal.numMols for xtal in xtals]
         xtals = [xtal.to_ase(resort=False) for xtal in xtals]