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FCHL python/fortran interface bug #86
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The fchl_kernels file does not seem to be used anywhere, so I assume that it's legacy code and can be removed? |
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Yeah, that one should have been removed! |
larsbratholm
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andersx
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* Fixed bug in gaussian symmetric vector kernels, where I had called the non-symmetric kernel by accident * Removed legacy code. Closes #86 * Fixed a minor bug/feature in examples * Removed call to non-existing function in fchl electric field test * Fixed an error in how fchl kernels was called. Updated kernels to reuse more code from other submodules * Removed print used for debugging * Fixed minor bug in FCHL when sigma='auto' * Changed scaling/power to be positive instead of negative
zaspel
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Jul 29, 2019
* Fixed bug in gaussian symmetric vector kernels, where I had called the non-symmetric kernel by accident * Removed legacy code. Closes qmlcode#86 * Fixed a minor bug/feature in examples * Removed call to non-existing function in fchl electric field test * Fixed an error in how fchl kernels was called. Updated kernels to reuse more code from other submodules * Removed print used for debugging * Fixed minor bug in FCHL when sigma='auto' * Changed scaling/power to be positive instead of negative
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The same fortran function is called two different places in the code, using different parameters.
https://github.com/qmlcode/qml/blob/develop/qml/fchl/fchl_scalar_kernels.py#L132
https://github.com/qmlcode/qml/blob/develop/qml/fchl/fchl_kernels.py#L148
One has a verbose flag and one does not, so one of them must be wrong?
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