Comments (3)
awvwgk
commented on June 12, 2024
You need to provide a LAPACK implementation to build tblite. I am not sure what your current setup looks like, therefore it is hard to provide advice for this issue. Do you have LAPACK installed and it just not found by meson?
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MarcMignolet
commented on June 12, 2024
As per the install instructions, I have downloaded Windows x64 OpenBLAS binaries via https://sourceforge.net/projects/openblas/files/. Is this sufficient?
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awvwgk
commented on June 12, 2024
No it is not as the installation cannot be found by meson. You need to make the location of OpenBLAS known to meson, for example by adjusting the search paths for libraries.
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Related Issues (20)
- More open licenses for the API HOT 3
- The ASE calculator cannot be used with ASE optimizers due to recent upstream breaking changes HOT 2
- Different solvation energies in tblite and xtb HOT 1
- Program parallelism HOT 5
- Discrepancies in Orbital Energies between tblite Calculator and Stand-alone xtb HOT 2
- Use clearer name for number of unpaired electrons in ASE calculator
- Different SCC convergence behavior for xtb and tblite HOT 2
- Allow boolean values for logical arguments in Python API
- Provide string equivalents in Python for enumerator values in the C-API HOT 1
- Add possibility to set values in results object for restarting purposes
- Providing info on parallelization with `tblite` in the documentation HOT 1
- Question about parameter files in toml format HOT 1
- Overlap Matrix not available in result container/Conda release outdated HOT 1
- Add support for Python 3.12
- Request: Add ASE interface in the next conda build HOT 2
- Keywords compatibility XTB & TBLITE HOT 1
- Installation issue
- PTB
- Segmentation fault (core dumped) issue for spGFN-xTB when trying to access orbital coefficients HOT 2
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