From 4300687deb1c498ce8c230c81d16f69f22209e25 Mon Sep 17 00:00:00 2001
From: bwang-ecnu <66714922+bwang-ecnu@users.noreply.github.com>
Date: Mon, 9 Nov 2020 14:21:04 +0800
Subject: [PATCH 1/2] Update Data.py
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When condition “if coeff_atom_ener==1:” is established and one would like to ignore the energy_file, it seems to need to replace "coeff_atom_ener=1" with "coeff_ener=0".
---
 source/train/Data.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/source/train/Data.py b/source/train/Data.py
index 149c76bbe8..80b508e97d 100644
--- a/source/train/Data.py
+++ b/source/train/Data.py
@@ -476,7 +476,7 @@ def load_energy(self,
         # ignore energy_file
         if coeff_atom_ener == 1:
             ener = np.sum(atom_ener, axis = 1)
-            coeff_atom_ener = 1
+            coeff_ener = 0
         # load energy_file
         else:
             coeff_ener, ener = self.load_data(set_name, energy_file, [nframes], False)

From bec05d71f032bcea83cd8c4293679fc9685c9665 Mon Sep 17 00:00:00 2001
From: bwang-ecnu <66714922+bwang-ecnu@users.noreply.github.com>
Date: Fri, 13 Nov 2020 17:18:09 +0800
Subject: [PATCH 2/2] change "coeff_ener=1" to "coeff"

---
 source/train/Data.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/source/train/Data.py b/source/train/Data.py
index 80b508e97d..b38839a546 100644
--- a/source/train/Data.py
+++ b/source/train/Data.py
@@ -476,7 +476,7 @@ def load_energy(self,
         # ignore energy_file
         if coeff_atom_ener == 1:
             ener = np.sum(atom_ener, axis = 1)
-            coeff_ener = 0
+            coeff_ener = 1
         # load energy_file
         else:
             coeff_ener, ener = self.load_data(set_name, energy_file, [nframes], False)