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geomeTRIC #6503
geomeTRIC #6503
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Hi! This is the friendly automated conda-forge-linting service. I wanted to let you know that I linted all conda-recipes in your PR ( Here's what I've got... For recipes/geometric:
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Hi! This is the friendly automated conda-forge-linting service. I just wanted to let you know that I linted all conda-recipes in your PR ( |
pypa/pip#5679 again, I think. |
@loriab I think: leeping/geomeTRIC#32? |
recipes/geometric/meta.yaml
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source: | ||
fn: geomeTRIC-{{ version }}.tar.gz | ||
url: https://github.com/leeping/geomeTRIC/archive/{{ version }}.tar.gz |
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Since package/name
applies .lower()
, you can probably use {% set name = "geomeTRIC" %}
, then use the templating in source
fields.
But more importantly, yes, give 0.8.8
a try.
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0.8.8
seems to have fixed the issue and I made the suggested changes.
build: | ||
noarch: python | ||
number: 0 | ||
script: "{{ PYTHON }} -m pip install . --no-deps --ignore-installed --no-cache-dir -vvv" |
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Needs entrypoints, https://github.com/leeping/geomeTRIC/blob/master/setup.py#L15
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extra: | ||
recipe-maintainers: | ||
- leeping |
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@leeping, are you ok with being a maintainer?
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Yes, thank you.
recipe-maintainers: | ||
- leeping | ||
- dgasmith | ||
- yudongqiu |
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@yudongqiu, are you ok with being a maintainer?
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@yudongqiu Please reply. (I saw a typo above)
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Yes.
recipes/geometric/meta.yaml
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summary: 'Molecular geometry optimizer in the TRIC coordinate system.' | ||
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# description: | | ||
# doc_url: http://simplejson.readthedocs.io/ |
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Please remove comments
recipes/geometric/meta.yaml
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- setuptools | ||
- pip | ||
run: | ||
- numpy>=1.11 |
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There should be a space, numpy >=1.11
, but you could also use pin_compatible()
https://conda.io/docs/user-guide/tasks/build-packages/variants.html?highlight=pin_compatible#pinning-at-the-recipe-level
recipes/geometric/meta.yaml
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- setuptools | ||
- pip | ||
run: | ||
- {{ pin_compatible('numpy', min_pin='1.11') }} |
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A geometry optimizer for molecular chemistry. @leeping @yudongqiu