MineralsCloud / qha

A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
https://mineralscloud.github.io/qha/
GNU General Public License v3.0
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Ice example unable to finish, with error in v2p #42

Closed chazeon closed 6 years ago

chazeon commented 6 years ago

Expected Behavior

qha-run generates a bunch of outputs in ICE VII example

Actual Behavior

qha-run generates the following error:

Traceback (most recent call last):
  File "C:\ProgramData\Anaconda3\Scripts\qha-run-script.py", line 11, in <module>
    load_entry_point('qha==1.0.10', 'console_scripts', 'qha-run')()
  File "C:\ProgramData\Anaconda3\lib\site-packages\qha\run.py", line 124, in main
    save_x_tp(getattr(calc, attr_name), temperature_array, desired_pressures_gpa, p_sample_gpa, file_dir)
  File "C:\ProgramData\Anaconda3\lib\site-packages\lazy_property\__init__.py", line 27, in __get__
    result = self.method(instance)
  File "C:\ProgramData\Anaconda3\lib\site-packages\qha\calculator.py", line 247, in f_tp_ry
    return v2p(self.f_tv_ry, self.p_tv_au, self.desired_pressures)
  File "C:\ProgramData\Anaconda3\lib\site-packages\qha\v2p.py", line 68, in v2p
    x1, x2, x3, x4 = extended_p[i, k - 1:k + 3]
ValueError: not enough values to unpack (expected 4, got 0)

Specifications

singularitti commented 6 years ago

Does this still happen in the develop head?

chazeon commented 6 years ago

This is fixed.