README: fix the usage example and the scope and failure claims - #106
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susilehtola wants to merge 1 commit into
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README: fix the usage example and the scope and failure claims#106susilehtola wants to merge 1 commit into
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The only usage example in the README does not compile. It passes
UnprunedSphericalGridSpecification unp{ rad_spec, nrad, rscal, ang_spec, nang };
but the constructor has taken (RadialQuad, const RadialTraits&,
AngularQuad, AngularSize) since the radial parameters moved into
RadialTraits; nrad and rscal now live there. Rewrite the example around
make_radial_traits(), which builds the traits matching a runtime
RadialQuad. The replacement was compiled and run against the library.
Two claims are also wrong:
* "will fail if the grid order is incompatible" -- until the preceding
commit it silently returned a zero grid. Say which exception is thrown.
* "atomic and molecular grids" -- there is no fuzzy-cell partitioning,
nuclear-weight or basis-set machinery in this repository; the library
stops at the atomic sphere. State the scope and point at GauXC for the
molecular driver.
Also fix `PruntinScheme` -> `PruningScheme` in the pruning table, and two
typos ("there combination", "compatible witch").
Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01FDTFYJMQ76iujDFNHzZyXF
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The only usage example in the README does not compile. It passes
but the constructor has taken (RadialQuad, const RadialTraits&,
AngularQuad, AngularSize) since the radial parameters moved into
RadialTraits; nrad and rscal now live there. Rewrite the example around
make_radial_traits(), which builds the traits matching a runtime
RadialQuad. The replacement was compiled and run against the library.
Two claims are also wrong:
commit it silently returned a zero grid. Say which exception is thrown.
nuclear-weight or basis-set machinery in this repository; the library
stops at the atomic sphere. State the scope and point at GauXC for the
molecular driver.
Also fix
PruntinScheme->PruningSchemein the pruning table, and twotypos ("there combination", "compatible witch").
Co-Authored-By: Claude Opus 5 (1M context) noreply@anthropic.com
Claude-Session: https://claude.ai/code/session_01FDTFYJMQ76iujDFNHzZyXF