Reorganization of roa driver #395
Conversation
Uses finite differences to compute vibrational correction to specific
rotation via 2nd order Taylor expansion of the rotation in normal
coordinates about the equilibrium geometry.
This will facilitate the re-use of common methods between several driver methods for computing property derivatives by finite differences.
Replaces them with calls to generalized code in findif_response_util module that will be used across all drivers for this type of code. Adds check for roa_computed flag in db: useful for debugging. It will copy the database, and make a backup of it. Changes to psi4.scatter() will be printed in the outfile, and the old results retrievable from the backup with a small amount of effort. Eventually I will make sure the final results are stored in the database making it even easier to retrieve them.
uses findif_response_utils module similar to roa.py. Not yet production ready, Key function in ccresponse module is missing thus as of now it does nothing except database level operations
…w run_zpvc_rotation.py driver to proc.py
…r but python wont run without them at the top of all other imports
That will be added back when it's ready to go
The module is now completely ignorant of the calling run_xxx function. The necessary arguments to the property() driver in each sub-dir is now handled by the individual drivers. roa driver has been updated to reflect these changes.
|
I am pretty sure this is a false failure in travis due to a server being down (see log below). Can someone from @psi4/p4pub-rw restart the travis tests? I don't think I should need to push a commit just to get the build to run. |
| # END sythesize_displaced_tensor() | ||
|
|
||
|
|
||
| def grab_psi4_matrix(outfile, matrix_name, row_tot): |
There was a problem hiding this comment.
I would point out that this is not for general Psi4 matrices, but very specifically for (n x 3) geometry-like matrices and the return is vector-like no matrix-like. Perhaps parse_psi4_geometry_matrix for the name.
|
Hmm, still seem this travis issue on respawn of the job. Something deeper is going on. |
|
The log-file still looks like the error occurs before the build is even started, so I don't know if there is anything I can do about this. It looks like this is an issue with all travis builds w/ clang they are aware of it, I don't know if we can do anything about that travis-ci/travis-ci#6120 |
|
@amjames Yea, look like we just need to wait it out for now. |
Error is raised when a problem occurs parsing some file. ValidationError is specific to inputfile problems, ParsingError will be for problems reading data from other files that may have been written by psi4, or another program.
The return types of these functions are neither proper matrix objects, nor tensor objects. They are lists of data that can be used to construct matrix objects. They are also specific to 3xn shape data. The naming has been changed to better reflect the use. roa.py has been updated to reflect these changes.
…of these before commiting, boo me.
|
I pushed changes to address the discussions on the original diffs. If you look through this discussion from the llvm mailing list. It looks like their servers are being overwhelmed with requests (which I suspect are originating from travis) so they have shut them down. Anyway, all travis builds using clang are going to fail until that gets resolved. Whenever the clang builds are working again this is ready to go. |
Description
Code used in the roa driver has been re-organized into a module
findif_response_utils.Todos
Notable points that this PR has either accomplished or will accomplish.
RE comments by @dgasmith
PsiExceptionso that error information is printed to screen and the output filesQuestions
registered_propsdict? It isn't very flexible, but I don't know if this kind of driver needs to be flexible. The hard-codedregisterd_propsdict has been removed in favor of a solution that allows each driver to choose the arguments to theproperty()function in each sub-dir. The module doesn't need to know anything except what the calling driver tells it :).Status