Open ajm143 opened 2 years ago
@ajm143 we are getting three tests failing.
All done. ERROR: only 30 out of 33 tests passed.
Failed tests in:
/Users/yates/Documents/CODE/optados/optados/test-suite/tests/testopt_pdos_match_inc_label
/Users/yates/Documents/CODE/optados/optados/test-suite/tests/testopt_pdos_match_label
/Users/yates/Documents/CODE/optados/optados/test-suite/tests/testopt_pdos_match_not_label
These all use: Si2.pdos_fmt.bz2 -> ../../checkpoints/Si2_core/Si2.pdos_fmt.bz2
I have reproduced this with gfortran on osx and ifort in TCM. The pdos spectra are a bit different. I suspect something has got mixed up in your benchmarks - however, it would be best if you can repeat and confirm.
This is a first draft of pdos string reading labels as well as atom species. It is an attempt to solve Issue #31 . Expected behaviour:
I have made extensive use of the test-suite to catch as many different scenarios as I can. Fresh eyes are valuable now.
N.B. This includes PR #48 as I required a working test suite. I suggest we accept #48 first.