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Update meta.yaml #1

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Update meta.yaml #1

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8 changes: 7 additions & 1 deletion recipe/meta.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -11,7 +11,9 @@ source:

build:
noarch: python
script: {{ PYTHON }} -m pip install . -vv
script:
- {{ PYTHON }} -m pip install . -vv
- if [[ "$(uname)" == "Linux" || "$(uname)" == "Darwin" ]]; then conda install -y -c conda-forge openbabel=3.1.1 xtb crest; fi # verifico que el SO sea Linux o Mac y si es así instala xtb, crest y openbabel si es Windows no
number: 0

requirements:
Expand All @@ -28,6 +30,10 @@ requirements:
- pyyaml
- openbabel ==3.1.1
- rdkit ==2024.3.3
- ase # Añado ase, torch torchvision y torchani
- torch
- torchvision
- torchani

test:
imports:
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