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fix sqm/out forces #267

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Merged
wanghan-iapcm merged 2 commits into from
Apr 10, 2022
Merged

fix sqm/out forces #267

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7e035f4
fix sqm/out forces
njzjz Apr 9, 2022
7522770
change float32 to float64
njzjz Apr 9, 2022
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2 changes: 1 addition & 1 deletion dpdata/amber/sqm.py
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Original file line number Diff line number Diff line change
Expand Up @@ -65,7 +65,7 @@ def parse_sqm_out(fname):
data['coords'] = np.array([coords])

energies = np.array(energies)
forces = np.array([forces], dtype=np.float32) * kcal2ev
forces = -np.array([forces], dtype=np.float64) * kcal2ev
if len(forces) > 0:
data['energies'] = energies
data['forces'] = forces
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