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Update for Gromacs 2019.1 #13660

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Feb 15, 2019
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Update for Gromacs 2019.1 #13660

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27 changes: 18 additions & 9 deletions recipes/gromacs/2019/meta.yaml
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Original file line number Diff line number Diff line change
@@ -1,23 +1,32 @@
# Update from dwnload page, e.g. http://manual.gromacs.org/2019.1/download.html
# for latest release see
# http://manual.gromacs.org/documentation/
{% set name = "gromacs" %}
{% set version = "2019.1" %}
{% set doi_release = "10.5281/zenodo.2564764" %}
{% set doi_doc = "10.5281/zenodo.2564761" %}
{% set md5 = "dccfadda6a7d4ab80fcb4059606a4ef3" %}
# Calculate manually
{% set sha256 = "b2c37ed2fcd0e64c4efcabdc8ee581143986527192e6e647a197c76d9c4583ec" %}


about:
home: http://www.gromacs.org/
license: GNU Lesser General Public License (LGPL)
summary: GROMACS is a versatile package to perform molecular dynamics.

package:
name: gromacs
version: 2019
version: {{ version }}

build:
number: 0
# skip: True # [osx]

# See http://manual.gromacs.org/documentation/
# for latest release. Note that version scheme changed from
# 5.1 to 2016.x and 2018.x
source:
url: http://ftp.gromacs.org/pub/gromacs/gromacs-2019.tar.gz
md5: fcd283dd0fe5ceb54dd9d735d75cbc65
sha256: c5b281a5f0b5b4eeb1f4c7d4dc72f96985b566561ca28acc9c7c16f6ee110d0b
url: http://ftp.gromacs.org/pub/gromacs/gromacs-{{ version }}.tar.gz
md5: {{ md5 }}
sha256: {{ sha256 }}

requirements:
build:
Expand All @@ -44,7 +53,7 @@ test:
extra:
identifiers:
- biotools:gromacs
- doi:10.5281/zenodo.2424363
- doi:10.5281/zenodo.2424486
- doi:{{ doi_release }}
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@stain I'm not sure if this is overdoing it.

It complicates downstream tools that just want to read metadata and with this needs to render the file.

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Agree, I'll change it back.

A related question here is which DOI - there is one for each release (Zenodo archive), one for documentation, and one for "cite me". Hope all are OK for now, Citation File Format could be an alternative that is (too) detailed.

- doi:{{ doi_doc }}
- doi:10.1016/j.softx.2015.06.001
- rrid:RRID:SCR_014565