Closed pernak18 closed 6 years ago
we are no longer producing one TAPE5 per molecule per channel per temperature. these TAPE5s were causing unexplained segmentation faults (LBL couldn't handle certain temperatures at a given pressure, perhaps?). now we generate one TAPE5 per allowed temperature at each pressure (per channel per molecule).
so no only allowed pressure/temperature combinations are run, lifting any concerns about efficiency.
see https://github.com/pernak18/ABSCO/commit/2697366806b7f1dbb568062ddcbce1a4e85299bf
These guys are not necessary, but if we have time we should address them so that we can reduce run times: