hessana #319
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hessana #319
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…le for some arrays
This reverts commit 51fdb2f.
…ore than 10 primitive functions. If the molecule has certain atoms (eg. V, Mn, etc.), calculation will fail with a seg fault even before the SCF begins.
Molden exporting through API
…Add additional spedific CUDA architecture build targets. Refactor built CUDA architectures by CUDA version. Add build option to inject compilation flags for profiling.
Support for F functions
Enable support for F functions
…put file comparison
…put file comparison
An update to initial information print. Required for Amber diff tool not to throw errors when output gets updated.
always check for geometry, also for non-converged opt with limited steps
Compute and check dipole Update output files accordingly Allow more cycles for merad test to optimize
Previous tests only contained up to two heavy atoms. nma contains 5 heavy atoms. This adds a test that includes (ff|ff) ERIs and ERI gradients.
CUDA build updates
Add ffunc test
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Rebase