diff --git a/.conda/meta.yaml b/.conda/meta.yaml index f7b5531ae4..f50f882bb3 100644 --- a/.conda/meta.yaml +++ b/.conda/meta.yaml @@ -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 diff --git a/arkane.py b/Arkane.py similarity index 100% rename from arkane.py rename to Arkane.py diff --git a/documentation/source/users/arkane/running.rst b/documentation/source/users/arkane/running.rst index 561c1834a5..09aa05962d 100644 --- a/documentation/source/users/arkane/running.rst +++ b/documentation/source/users/arkane/running.rst @@ -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 ================================ @@ -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 diff --git a/setup.py b/setup.py index 31a811f334..b1570932ea 100644 --- a/setup.py +++ b/setup.py @@ -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',