Several small Pdep bug fixes #1785
Conversation
Codecov Report
@@ Coverage Diff @@
## master #1785 +/- ##
=======================================
Coverage 32.61% 32.61%
=======================================
Files 87 87
Lines 26124 26124
Branches 6878 6878
=======================================
Hits 8521 8521
+ Misses 16644 16633 -11
- Partials 959 970 +11
Continue to review full report at Codecov.
|
|
Perhaps we should change the |
| @@ -297,9 +297,6 @@ def load_yaml(self, path, label=None, pdep=False): | |||
| self.imaginary_frequency = ScalarQuantity() | |||
| self.imaginary_frequency.make_object(data=freq_data, class_dict=class_dict) | |||
|
|
|||
| if pdep and not self.is_ts and (self.transport_data is None or self.energy_transfer_model is None): | |||
| raise ValueError('Transport data and an energy transfer model must be given if pressure-dependent ' | |||
| 'calculations are requested. Check file {0}'.format(path)) | |||
There was a problem hiding this comment.
Why is this no longer necessary?
There was a problem hiding this comment.
Can you take a look at the commit message? It explains it
| @@ -104,7 +104,7 @@ cpdef generate_full_me_matrix(network, bint products=True): | |||
| if k_ij[i, j, n_grains - 1,0] > 0 or k_ij[j, i, n_grains - 1,0] > 0: | |||
| for r in range(n_grains): | |||
| for s in range(n_j): | |||
| u, v = indices[i, r, s], v = indices[j,r,s] | |||
There was a problem hiding this comment.
How did this not break any tests??
There was a problem hiding this comment.
right?!? it's very concerning
even if running a pdep job These attributes can be given in the Arkane species file, and this check crushes Arkane before loading additional species parameters. If these parameters are indeed missing, Arkane will crush anyway downstream.
Also fixes a bug where in cse.pyx we assign `eq_ratios = network.eq_ratios` (it is now correct)
|
I force pushed, reverting the original eq_ratios commit in cse, and modifying it in network instead, as you suggested. |
Network.eq_ratiostoNetwork.eqRatiosin cse