From 8ad839f278f2e0421961cc85809f0c35bda19355 Mon Sep 17 00:00:00 2001 From: qzhu2017 Date: Thu, 29 Aug 2024 10:58:14 -0400 Subject: [PATCH] avoid pyshtool in readthedoc --- doc/conf.py | 2 +- pyxtal/db.py | 9 +++------ 2 files changed, 4 insertions(+), 7 deletions(-) diff --git a/doc/conf.py b/doc/conf.py index 235eb066..32fcec8b 100644 --- a/doc/conf.py +++ b/doc/conf.py @@ -17,7 +17,7 @@ sys.path.insert(0, os.path.abspath("../")) # List of modules to mock -MOCK_MODULES = ['torchani', 'lammps'] +MOCK_MODULES = ['torchani', 'lammps', 'pyshtools'] class Mock(MagicMock): @classmethod diff --git a/pyxtal/db.py b/pyxtal/db.py index f44d3f19..52d89006 100644 --- a/pyxtal/db.py +++ b/pyxtal/db.py @@ -824,12 +824,9 @@ def clean_structures(self, ids=(None, None), dtol=2e-3, etol=1e-3, criteria=None def clean_structures_pmg(self, ids=(None, None), min_id=None, dtol=5e-2, criteria=None): """ - Clean up the db by removing the duplicate structures - Here we check the follow criteria - - same density - - pymatgen check - - criteria should look like the following, + Clean up the db by removing the duplicate structures. + Here we check the follow criteria same density and pymatgen matcher. + The criteria should look like the following, {'CN': {'C': 3}, 'cutoff': 1.8, 'MAX_energy': -8.00,