Fix dplr error #2436
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Fix dplr error #2436
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…mode at LAMMPS version >= 20210831.
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
njzjz
previously approved these changes
Apr 1, 2023
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I added a test. However, I am not able to set up the pytest environment on my local computer right now. I pushed the test to this branch, and let's see how github actions perform on this test. |
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I add |
select_real_atoms for model deviation
wanghan-iapcm
requested changes
Apr 3, 2023
for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
wanghan-iapcm
approved these changes
Apr 17, 2023
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DPLR is broken due to the change of coeff(int narg, char **arg) function. The current coeff function requires that the number of types in LAMMPS no more than that in model. In dplr, however, there might be more types in LAMMPS than in the model. This check should be bypassed.