SUNCAT-Center / CatKit / 289
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Cathub update (#74)

* corrections for edge enumerations

* adding reaction routes

* First iteration of reaction route module completed / adsoprtion Builder module added for testing

* finished documentation for adsorption Builder class

* fix tests and ase 3.16 compatability

* Added graceful error handling again

* Added multiple filetype handling _again_

* Fixed org-mode syntax and added example for cathub organize command

* Fixed org mode syntax and added example for cathub organize

* PEP8 cosmetics

* Removed a superfluous function

* Added files created in test

* Experiment with caching miniconda directories on Travis

* Added a bulk structure for testing

* Changed setting for bulk cutoff in test

* Removed conda directory caching since it did not seem to have any effect. Instead trying to install MKL via APT according to https://github.com/travis-ci/travis-ci/issues/5381 and https://software.intel.com/en-us/articles/installing-intel-free-libs-and-python-apt-repo

* Ok, order matters ...

* Ok, PGP keys help, too.

* Ok, Intel APT server seem to send a lot of data

* Ok, Intel APT server seem to send a lot of data

* Try a different MKL version

* APT install of Intel MKL seems broken. Maybe Travis has to whitelist some repos?

* Added facet-name option for cathub organize again

* Rounded off some versions in requirements.txt

* Fixed test in cathub organize test

* Some smaller changes

- Added stubs for installing MKL via APT on Travis in case Travis
whitelists in the future to .travis.yaml

- added facet_name option again to cathub organize

- removed superfluous read_ase function from catkit.hub.organize

- made cathub organize more robust for processing arbitrary files

- fixed cathb organize test to actually extra an energy

- Fixed org-mode syntax in catkit/hub/hub.org

- Relaxed a few version number requirements in requirements.txt

* Filter out structures read by ... (continued)

3957 of 5756 relevant lines covered (68.75%)

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Jobs
ID Job ID Ran Files Coverage
1 289.1 (DB_PASSWORD='') 0
68.5
 Travis Job 289.1
2 289.2 (DB_PASSWORD='') 0
68.57
 Travis Job 289.2
3 289.3 (DB_PASSWORD='') 0
68.57
 Travis Job 289.3
Source Files on build 289
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