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update unit test for skint types and struct.proj_atom_symbols #47

Merged
merged 2 commits into from
Nov 5, 2023
Merged

update unit test for skint types and struct.proj_atom_symbols #47

merged 2 commits into from
Nov 5, 2023

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QG-phy
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@QG-phy QG-phy commented Nov 4, 2023

  1. update test for skint types with the case of proj_atom_anglr_m={'N':['2s','2p'],'B':['3s','3p']}
  2. add test for struct.proj_atom_symbols order and the atomic index in bond list

QG-phy added 2 commits November 5, 2023 01:42
@QG-phy
🧪 test(sktypes): update test_skintTypes.py
c229962 
 change the test case to N 2s 2p. and B 3s 3p orbitals case
@QG-phy
🧪 test((structure)): update test_structure
2ca4867 
add the test for get the atom type from struct.proj_atom_symbols and from the bond list. make sure the proj_atom_symbols follows the same order of atomic index in bond list.
@QG-phy QG-phy requested a review from floatingCatty November 4, 2023 17:51
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QG-phy commented Nov 4, 2023

ready for merge, please have a review @floatingCatty

@floatingCatty floatingCatty merged commit 33ffb65 into deepmodeling:main Nov 5, 2023
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@floatingCatty floatingCatty floatingCatty approved these changes

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