/
meta.yaml
89 lines (85 loc) · 1.76 KB
/
meta.yaml
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# For conda build
package:
name: rmg
version: {{ environ.get('GIT_DESCRIBE_TAG', '') }}
source:
path: ../
build:
number: {{ environ.get('GIT_DESCRIBE_NUMBER', 0) }}
requirements:
build:
- {{ compiler('c') }} # [unix]
- mingwpy # [win]
host:
- boost ==1.56.0
- cython >=0.25.2
- jinja2
- lpsolve55
- numpy
- openbabel >=2.4.1
- pydas >=1.0.2
- pydqed >=1.0.1
- pyrdl
- python
- pyzmq
- quantities
- rdkit >=2015.09.2
- scipy
- scoop
- setuptools
run:
- argparse # [py26]
- cairo
- cairocffi
- cantera >=2.3.0a3
- coolprop
- coverage
- cython >=0.25.2
- dde
- ffmpeg
- gprof2dot
- graphviz
- guppy
- jinja2
- lpsolve55
- markupsafe
- matplotlib >=1.5
- mock
- mopac
- mpmath
- nose
- {{ pin_compatible('numpy') }}
- openbabel >=2.4.1
- psutil
- pydas >=1.0.2
- pydot ==1.2.2
- pydqed >=1.0.1
- pymongo
- pyparsing
- pyrdl
- python
- pyzmq
- quantities
- rdkit >=2015.09.2
- rmgdatabase >=2.4.0
- scikit-learn
- scipy
- scoop
- symmetry
- xlwt
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
license: MIT
summary: "A program for automatically generating kinetic models of chemical reaction mechanisms."