Cleaned emref module and adapted other to new env variables #140
Conversation
Codecov Report
@@ Coverage Diff @@
## main #140 +/- ##
=======================================
Coverage 39.61% 39.61%
=======================================
Files 39 39
Lines 2148 2148
=======================================
Hits 851 851
Misses 1297 1297
Continue to review full report at Codecov.
|
There was a problem hiding this comment.
194 files, impossible to check everything, will trust @amjjbonvin also on this one!
| @@ -108,7 +110,7 @@ def run(self, **params): | |||
| self.path, | |||
| self.recipe_str, | |||
| self.params, | |||
| ambig_f=self.params.get('ambig', None), | |||
| ambig=self.params.get('ambig', None), | |||
taking note of this |
|
|
joaomcteixeira
added
the
enhancement
| @@ -108,7 +110,7 @@ def run(self, **params): | |||
| self.path, | |||
| self.recipe_str, | |||
| self.params, | |||
| ambig_f=self.params.get('ambig', None), | |||
| ambig=self.params.get('ambig', None), | |||
There was a problem hiding this comment.
There is a bug here with ambig not being ambig_fname. I will correct that and inspect also other things. Please wait before merging.
|
The |
|
@amjjbonvin I corrected the capturing of You may wish to review the calculations again after this change. |
|
Ok- thanks - is this part of the PR I should merge?
Did you check the other modules, they all seem to use the same construction, i.e. ambig and not ambig_fname…
And it was working.
|
|
Yes, I checked the other modules. All corrected now. The new changes are already part of the of this branch. When the PR it merged the new changes will go along. I was working on #138 from this branch. If you want we can solve that before merging this one. Would be best I think. |
|
Ok - then try to solve it - I won’t update further the modules until this is solved.
|
|
Perfect. Converted to |
Docking example now works including the emref module.
Adapted all previous modules to use the new environment variables (related to issue
Next step is mdref
PS: The environment variables are printed in the output for each model - must be an old debug statement remaining somewhere in the python code