Set coefficients to 0 if they were missing from input file, this is a…#349
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JoshuaSBrown wants to merge 1 commit intoshirtsgroup:masterfrom
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Set coefficients to 0 if they were missing from input file, this is a…#349JoshuaSBrown wants to merge 1 commit intoshirtsgroup:masterfrom
JoshuaSBrown wants to merge 1 commit intoshirtsgroup:masterfrom
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… result of addressing error where dihedral angle expected five coefficients but only four were provided
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Author
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Is anyone going to merge this? |
Contributor
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Might it be possible to add at the same time a simple test that fails with the current code, but succeeds with the new code? Look in intermol/tests for examples of minimal tests. |
Contributor
Author
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Ok, I'll see what I can do. |
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Any plans to merge this? I am encountering the same error. |
orionarcher
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…t file are left out
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… result of addressing error where dihedral angle expected five coefficients but only four were provided. This is to address this issue:
#348