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Rename arkane.py script to Arkane.py to avoid conflict with arkane mo…
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…dule

Update documentation and setup.py accordingly
Also add an Arkane test to conda recipe
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mliu49 committed Dec 21, 2018
1 parent 071c7dc commit 756c2f5
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4 changes: 4 additions & 0 deletions .conda/meta.yaml
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Expand Up @@ -73,11 +73,15 @@ requirements:
test:
source_files:
- 'examples/rmg/superminimal'
- 'examples/arkane/networks/n-butanol'
imports:
- rmgpy
- arkane
commands:
- rmg.py examples/rmg/superminimal/input.py # [unix]
- Arkane.py examples/arkane/networks/n-butanol/input.py # [unix]
- python %SCRIPTS%\rmg.py examples\rmg\superminimal\input.py # [win]
- python %SCRIPTS\Arkane.py examples\arkane\networks\n-butanol\input.py # [win]

about:
home: http://github.com/ReactionMechanismGenerator/RMG-Py
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8 changes: 4 additions & 4 deletions documentation/source/users/arkane/running.rst
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Expand Up @@ -4,15 +4,15 @@ Running Arkane

To execute an Arkane job, invoke the command ::

$ python arkane.py INPUTFILE
$ python Arkane.py INPUTFILE

The absolute or relative paths to the arkane.py file as well as to the input file must be given.
The absolute or relative paths to the Arkane.py file as well as to the input file must be given.

The job will run and the results will be saved to ``output.py`` in the same
directory as the input file. If you wish to save the output elsewhere, use
the ``-o``/``--output`` option, e.g. ::

$ python arkane.py INPUTFILE -o OUTPUTFILE
$ python Arkane.py INPUTFILE -o OUTPUTFILE

Drawing Potential Energy Surface
================================
Expand All @@ -36,5 +36,5 @@ Help
To view help information and all available options, use the ``-h``/``--help``
flag, e.g. ::

$ python arkane.py -h
$ python Arkane.py -h

2 changes: 1 addition & 1 deletion setup.py
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Expand Up @@ -189,7 +189,7 @@ def getArkaneExtensionModules():
if os.path.splitext(source)[1] == '.pyx':
ext_modules.append(module)

scripts=['arkane.py',
scripts=['Arkane.py',
'rmg.py',
'scripts/checkModels.py',
'scripts/convertFAME.py',
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