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update SNAP unit tests for added extract keyword

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This commit is contained in:
Axel Kohlmeyer
2021-07-06 11:11:35 -04:00
parent 3675bef2b0
commit 40e83088b0
2 changed files with 4 additions and 2 deletions
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3
unittest/force-styles/tests/manybody-pair-snap.yaml
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@ -14,7 +14,8 @@ pair_style: hybrid/overlay zbl 4.0 4.8 snap
pair_coeff: ! | pair_coeff: ! |
1*8 1*8 zbl 73 73 1*8 1*8 zbl 73 73
* * snap Ta06A.snapcoeff Ta06A.snapparam Ta Ta Ta Ta Ta Ta Ta Ta * * snap Ta06A.snapcoeff Ta06A.snapparam Ta Ta Ta Ta Ta Ta Ta Ta
extract: ! "" extract: ! |
scale 2
natoms: 64 natoms: 64
init_vdwl: -473.569864629026 init_vdwl: -473.569864629026
init_coul: 0 init_coul: 0

3
unittest/force-styles/tests/manybody-pair-snap_chem.yaml
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@ -16,7 +16,8 @@ pair_coeff: ! |
1*4 5*8 zbl 49 15 1*4 5*8 zbl 49 15
5*8 5*8 zbl 15 15 5*8 5*8 zbl 15 15
* * snap InP_JCPA2020.snapcoeff InP_JCPA2020.snapparam In In In In P P P P * * snap InP_JCPA2020.snapcoeff InP_JCPA2020.snapparam In In In In P P P P
extract: ! "" extract: ! |
scale 2
natoms: 64 natoms: 64
init_vdwl: -185.3871232982 init_vdwl: -185.3871232982
init_coul: 0 init_coul: 0