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[xtp] Useful error messages for elements that are not found in maps #829

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baumeier opened this issue Jun 13, 2020 · 0 comments
Open

[xtp] Useful error messages for elements that are not found in maps #829

baumeier opened this issue Jun 13, 2020 · 0 comments
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@baumeier
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When running with elements, for which the parameters for the XC integration grids are not defined in various maps (grid points in angular and radial grids, Bragg-Slater radii for pruning), we throw a generic error map.at.

Should be replaced by something more explicit such as "Radial grid not defined for element X".
@junghans junghans transferred this issue from votca/xtp Sep 27, 2021
@junghans junghans added the xtp label Sep 27, 2021
@junghans junghans changed the title Useful error messages for elements that are not found in maps [xtp] Useful error messages for elements that are not found in maps Sep 27, 2021
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@junghans @baumeier