From e52f0e0a27e7c9426599000cdbf01a6df9897856 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 24 Mar 2023 18:36:49 -0400 Subject: [PATCH 1/2] set mixed_type to True for mixed systems Signed-off-by: Jinzhe Zeng --- deepmd/utils/data_system.py | 1 + 1 file changed, 1 insertion(+) diff --git a/deepmd/utils/data_system.py b/deepmd/utils/data_system.py index d87219fcc9..e048dccd99 100644 --- a/deepmd/utils/data_system.py +++ b/deepmd/utils/data_system.py @@ -124,6 +124,7 @@ def __init__( rule = int(words[1]) self.batch_size = self._make_auto_bs(rule) elif "mixed" == words[0]: + self.mixed_type = True self.mixed_systems = True if len(words) == 2: rule = int(words[1]) From f680d14ff62512cedfd2ec310f3f819bb57411c6 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 24 Mar 2023 20:12:44 -0400 Subject: [PATCH 2/2] fix reshape Signed-off-by: Jinzhe Zeng --- deepmd/descriptor/se_atten.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/deepmd/descriptor/se_atten.py b/deepmd/descriptor/se_atten.py index 9c3834e764..ab6f836b41 100644 --- a/deepmd/descriptor/se_atten.py +++ b/deepmd/descriptor/se_atten.py @@ -508,7 +508,7 @@ def _compute_dstats_sys_smth( sysa2 = [0.0 for i in range(self.ntypes)] for ff in range(nframes): natoms = real_natoms_vec[ff] - dd_ff = np.reshape(dd_all[ff], [-1, self.ndescrpt * natoms[0]]) + dd_ff = np.reshape(dd_all[ff], [-1, self.ndescrpt * natoms_vec[0]]) start_index = 0 for type_i in range(self.ntypes): end_index = (