search

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
27 stars 13 forks source link

“All files should be saved in the './results' directory” should change along with settings #58

Closed chazeon closed 6 years ago

chazeon commented 6 years ago

Expected Behavior

The

All files should be saved in the './results' directory

line should change when the output directory is not results.

Actual Behavior

Writting:

All files should be saved in the './results' directory

in output even the output directory is not results anymore.

singularitti commented 6 years ago

I forget where this sentence lies?

All files should be saved in the './results' directory

chazeon commented 6 years ago

qha/out.py Line 69.

singularitti commented 6 years ago

What kind of behavior should we add? Should we use just a literal ``results`` (much simpler) or we use the runtime value of results (i.e., the value results in the settings.yaml)?

chazeon commented 6 years ago

It depends on what you wish from it.

In my version, I had the output written to the stdout as well as the output file, it is therefore important to prompt the user which file relates to this section, therefore it should be written as a runtime value. (This makes changing NTV and other settings much faster.

However, in your older version, this line is just written to the output folder. This line has no meaning then because everything is already in this folder.

singularitti commented 6 years ago

Resolved by removing this sentence.