1256
90%

Ran 13 Nov 2017 10:58PM UTC

Jobs 3

Files 46

Run time 44min

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Build # 1256

Build Type

push

travis-ci

Committed by

summeraz

Commit Message

Packing fixes (#385)

* Add edge buffer in packing functions

* Support aspect ratio for generated boxes

* Start working with compound_ratio

* Support compound_ratio and add test

* Cleanup

* Actually build n_compounds and test it

* Ensure n_compounds contains ints if list

* Add docstrings for packing functions

* Test for bad combinations of input parameters

* Raise an error if compound and n_compounds are of different len

* Add optional flag for writing packmol output

* Copy packmol PDB directly; don't write from mbuild compound

* First attempt at handling packmol errors

* Reorder arguments to match previous versions

* Force ruby 2.3 for homebrew (#392)

* Test packmol error and warning

* Small requested fixes

* Add _run_packmol helper function and rework tempfile

* Add new arguments to some docstrings

* Add _check_packmol helper function

* Test temp_file behavior in each packing function

* Cleanup some docstrings

* Cleanup in fill_region: applying edge buffer & docstrings

Coverage Stats

2495 of 2812 relevant lines covered (88.73%)

2.66 hits per line

Jobs

ID	Job ID	Ran	Coverage
1	1256.1 (PYTHON_VERSION=2.7)	13 Nov 2017 11:01PM UTC	88.73	Travis Job 1256.1
2	1256.2 (PYTHON_VERSION=3.5)	13 Nov 2017 10:58PM UTC	88.73	Travis Job 1256.2
3	1256.3 (PYTHON_VERSION=2.7)	13 Nov 2017 11:42PM UTC	88.73	Travis Job 1256.3

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