From 796d9341ae818b5f14f5583e232e2341fd9703b3 Mon Sep 17 00:00:00 2001 From: Han Wang Date: Fri, 10 Sep 2021 14:19:51 +0800 Subject: [PATCH] fix bugs of dipole charge modifier: binary str and missing frozen nodes --- deepmd/entrypoints/freeze.py | 2 ++ deepmd/infer/deep_pot.py | 1 + 2 files changed, 3 insertions(+) diff --git a/deepmd/entrypoints/freeze.py b/deepmd/entrypoints/freeze.py index a6d8926109..511f58598d 100755 --- a/deepmd/entrypoints/freeze.py +++ b/deepmd/entrypoints/freeze.py @@ -111,10 +111,12 @@ def _make_node_names(model_type: str, modifier_type: Optional[str] = None) -> Li "modifier_attr/sys_charge_map", "modifier_attr/ewald_h", "modifier_attr/ewald_beta", + "dipole_charge/model_type", "dipole_charge/descrpt_attr/rcut", "dipole_charge/descrpt_attr/ntypes", "dipole_charge/model_attr/tmap", "dipole_charge/model_attr/model_type", + "dipole_charge/model_attr/model_version", "o_dm_force", "dipole_charge/model_attr/sel_type", "dipole_charge/o_dipole", diff --git a/deepmd/infer/deep_pot.py b/deepmd/infer/deep_pot.py index 3c5fb28f6e..63625905e8 100644 --- a/deepmd/infer/deep_pot.py +++ b/deepmd/infer/deep_pot.py @@ -137,6 +137,7 @@ def __init__( t_ewald_h = self._get_tensor("modifier_attr/ewald_h:0") t_ewald_beta = self._get_tensor("modifier_attr/ewald_beta:0") [mdl_name, mdl_charge_map, sys_charge_map, ewald_h, ewald_beta] = run_sess(self.sess, [t_mdl_name, t_mdl_charge_map, t_sys_charge_map, t_ewald_h, t_ewald_beta]) + mdl_name = mdl_name.decode("UTF-8") mdl_charge_map = [int(ii) for ii in mdl_charge_map.decode("UTF-8").split()] sys_charge_map = [int(ii) for ii in sys_charge_map.decode("UTF-8").split()] self.dm = DipoleChargeModifier(mdl_name, mdl_charge_map, sys_charge_map, ewald_h = ewald_h, ewald_beta = ewald_beta)