Added Minimum and Maximum CV + bug fixes#6
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The deprecated `np.trpz` function has been replaced with its modern counterpart `np.trapezoid`, solving molmod#4
Added a `.gitignore` file to prevent uploading files generated when pip installing the repo for testing.
The old `Minimum` implementation with discontinuous derivatives has been replaced with the continuous version used by PLUMED in the ALT_MIN function of the MULTICOLVAR module. Additionally, a `Maximum` is introduced that corresponds to the soft MAX of PLUMED. Both implementations have been tested and validated with `test_CV_implementations` on a model system (`tol=1E-6`).
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The docs will also have to be regenerated to account for the changes in the files. |
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The old
Minimumimplementation with discontinuous derivatives has been replaced with the continuous version used by PLUMED in the ALT_MIN function of the MULTICOLVAR module. Additionally, aMaximumis introduced that corresponds to the soft MAX of PLUMED.Both implementations have been tested and validated with
test_CV_implementationson a model system (tol=1E-6).The deprecated np.trpz function has been replaced with its modern counterpart np.trapezoid, solving #4
A
.gitignorefile has been created to prevent the upload of files created while pip-installing the library from the source directory.