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 ( |
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pypa/pip#5679 again, I think. |
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@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?
| 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)
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/ |
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') }} |
A geometry optimizer for molecular chemistry. @leeping @yudongqiu