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EBRAINS RI
Tech Hub
Platform
EBRAINS Software Distribution
ebrains-spack-builds
Merge requests
!681
Fix gromacs detection in biobb-gromacs package
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Merged
Fix gromacs detection in biobb-gromacs package
fix_gromacs
into
master
Overview
0
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6
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2
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6
Merged
Eleni Mathioulaki
requested to merge
fix_gromacs
into
master
3 months ago
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0
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6
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2
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6
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should fix
#101 (closed)
0
0
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master
version 1
418a4fc7
3 months ago
master (base)
and
latest version
latest version
1db7b14a
6 commits,
3 months ago
version 1
418a4fc7
2 commits,
3 months ago
6 files
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packages/py-biobb-gromacs/package.py
0 → 100644
+
26
−
0
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# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from
spack.package
import
*
class
PyBiobbGromacs
(
PythonPackage
):
"""
Biobb_gromacs is the Biobb module collection to perform
molecular dynamics simulations using the GROMACS MD suite
"""
pypi
=
"
biobb_gromacs/biobb_gromacs-4.1.1.tar.gz
"
maintainers
(
"
d-beltran
"
)
# Versions
version
(
"
4.1.1
"
,
sha256
=
"
270cce747fc214471527438c8319bda0613be5b76da9f4684e6f138d1927d2f7
"
)
# Dependencies
depends_on
(
"
py-setuptools
"
,
type
=
"
build
"
)
depends_on
(
"
python@3.8:
"
,
type
=
(
"
build
"
,
"
run
"
))
depends_on
(
"
py-biobb-common@4.1.0
"
,
type
=
(
"
build
"
,
"
run
"
))
# begin EBRAINS(modified): biobb-gromacs checks for a `gmx` binary, with no suffix
depends_on
(
"
gromacs+nosuffix
"
,
type
=
(
"
run
"
))
# end EBRAINS