diff --git a/.conda/build.sh b/.conda/build.sh new file mode 100644 index 0000000..2f53230 --- /dev/null +++ b/.conda/build.sh @@ -0,0 +1,3 @@ +export JULIAUP_DEPOT_PATH=$CONDA_PREFIX/share/julia +juliaup update +python -c "from pyrms import rms" \ No newline at end of file diff --git a/.conda/meta.yaml b/.conda/meta.yaml new file mode 100644 index 0000000..448dcae --- /dev/null +++ b/.conda/meta.yaml @@ -0,0 +1,38 @@ +#for conda build +package: + name: pyrms + version: {{ environ.get('GIT_DESCRIBE_TAG', '') }} + +source: + path: ../ + +build: + number: {{ environ.get('GIT_DESCRIBE_NUMBER', 0) }} + +requirements: + host: + - pyjuliacall + - rmgmolecule + - rdkit >=2015.09.2 + - setuptools + - juliaup + - numpy + run: + - pydot + - yaml + - pyjuliacall + - rmgmolecule >=0.3 + - rdkit >=2015.09.2 + - juliaup + - jupyter + - matplotlib + - nose +test: + imports: + - pyrms + commands: + - nosetests pyrms/rmsTest.py # [unix] +about: + home: http://github.com/ReactionMechanismGenerator/pyrms + license: MIT + summary: "A program for simulating and analyzing kinetic models of chemical reaction mechanisms."