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- provide C enums - add atom and molecule types - add basis set and shell definitions - add molecule grid and runtime environment - add load balancer to C API - add molecular weights for C API - add functional class wrapping ExchCXX - add xc integrator and matrix type - add references for functionals - add support for reading and writing from HDF5 in C
- remove matrix class - directly expose ReplicatedXCIntegrator API
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Current version fails with OpenMPI due to missing f2c API in mpi_f08 module. |
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Closes #66