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amcadmusHan Wang
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fix bugs of dipole charge modifier: binary str and missing frozen nodes (#1124)
Co-authored-by: Han Wang <[email protected]>
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deepmd/entrypoints/freeze.py

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@@ -111,10 +111,12 @@ def _make_node_names(model_type: str, modifier_type: Optional[str] = None) -> Li
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"modifier_attr/sys_charge_map",
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"modifier_attr/ewald_h",
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"modifier_attr/ewald_beta",
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"dipole_charge/model_type",
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"dipole_charge/descrpt_attr/rcut",
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"dipole_charge/descrpt_attr/ntypes",
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"dipole_charge/model_attr/tmap",
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"dipole_charge/model_attr/model_type",
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"dipole_charge/model_attr/model_version",
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"o_dm_force",
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"dipole_charge/model_attr/sel_type",
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"dipole_charge/o_dipole",

deepmd/infer/deep_pot.py

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@@ -137,6 +137,7 @@ def __init__(
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t_ewald_h = self._get_tensor("modifier_attr/ewald_h:0")
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t_ewald_beta = self._get_tensor("modifier_attr/ewald_beta:0")
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[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])
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mdl_name = mdl_name.decode("UTF-8")
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mdl_charge_map = [int(ii) for ii in mdl_charge_map.decode("UTF-8").split()]
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sys_charge_map = [int(ii) for ii in sys_charge_map.decode("UTF-8").split()]
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self.dm = DipoleChargeModifier(mdl_name, mdl_charge_map, sys_charge_map, ewald_h = ewald_h, ewald_beta = ewald_beta)

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