added different particle types exclusive interactions to md #68
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arm61
reviewed
Jul 30, 2024
| @@ -7,7 +7,7 @@ | |||
| "outputs": [], | |||
| "source": [ | |||
| "import warnings\n", | |||
| "from pylj import md, sample\n", | |||
| "from pylj import md, sample, pairwise\n", | |||
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Why are you importing pairwise here?
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left in accidentally after tests, now removed
| particles["yacceleration"][i] += second_law(f[k], m, dy[k], dr[k]) | ||
| particles["xacceleration"][j] -= second_law(f[k], m, dx[k], dr[k]) | ||
| particles["yacceleration"][j] -= second_law(f[k], m, dy[k], dr[k]) | ||
| particles["xacceleration"][i] += second_law(f[k], m, dx[k], dr[k]) if f[k]!=0 else 0 |
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Can you put this through a linter? It looks ugly just now...
pylj/pairwise.py
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| @@ -171,54 +187,15 @@ def lennard_jones_force(A, B, dr): | |||
| float: | |||
| The force between the two particles. | |||
| """ | |||
| print( | |||
| xacceleration( | |||
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mistakenly changed, put back to print now
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