add ase calculator - #3
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LiuGaoyong
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Jul 26, 2025
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test result on mac:
======================= test session starts =======================
platform darwin -- Python 3.12.11, pytest-8.4.1, pluggy-1.6.0
rootdir: /Users/lgy/GitHub/ZZZ/PyGFNFF
configfile: pyproject.toml
collected 2 items
test_co_by_ase.py Energy: -9.188eV
Forces:
[[-0. -0. -2.4781312]
[-0. -0. 2.4781312]]
Positions:
[[ 0. 0. 0.493003]
[ 0. 0. -0.657337]]
Step Time Energy fmax
BFGS: 0 19:39:44 -9.188347 2.478131
BFGS: 1 19:39:44 -9.050233 7.166941
BFGS: 2 19:39:44 -9.215231 0.433918
BFGS: 3 19:39:44 -9.215990 0.070653
BFGS: 4 19:39:44 -9.216011 0.000889
Energy: -9.216eV
C=O Length: 1.129Å
.
test_coffeine.py SPE for coffeine: 2.09ms
.
======================== 2 passed in 0.38s ========================
LiuGaoyong
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test passed on windows by CI
…ement is ambiguous. Use a.any() or a.all()
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