Added additional checks for C API #718
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…rom C program Signed-off-by: Felix Pultar <felix.pultar@phys.chem.ethz.ch>
Signed-off-by: Felix Pultar <felix.pultar@phys.chem.ethz.ch>
This was referenced Nov 16, 2022
Signed-off-by: Felix Pultar <felix.pultar@phys.chem.ethz.ch>
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…ed with binary Signed-off-by: Felix Pultar <felix.pultar@phys.chem.ethz.ch>
Signed-off-by: Felix Pultar <felix.pultar@phys.chem.ethz.ch>
MtoLStoN
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There was an error for the conversion of point charge coordinates in external embedding. The Orca flag was wrongly set to "true" without an "interface=orca" command. This lead to deviations between point charge gradients calculated with the xTB binaries and our test suite. This will fix this. Will also close Issue #683 and PRs #718 and #719.
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There was an error for the conversion of point charge coordinates in external embedding. The Orca flag was wrongly set to "true" without an "interface=orca" command. This lead to deviations between point charge gradients calculated with the xTB binaries and our test suite. This will fix this. Will also close Issue #683 and PRs #718 and #719.
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The underlying issue was fixed in #720. I don't think a higher test accuracy is necessary or helpful here. But thanks for committing! |
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In line with #683, I have deviating energies, gradients, and point charge gradients depending on whether I use the C API or
xtbbinaries.This PR is not a solution, however, it (a) adds more tests for the C API and (b) increases the number of digits printed for PC gradients.
Values hard-coded in the tests were obtained using the C API.
I will add a second PR with actual values obtained from the binary for easier comparison.