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EBRAINS RI
Tech Hub
Platform
EBRAINS Software Distribution
ebrains-spack-builds
Merge requests
!349
create new experimental release
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Merged
create new experimental release
master
into
experimental_rel
Overview
0
Commits
6
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1
Changes
17
Merged
Eleni Mathioulaki
requested to merge
master
into
experimental_rel
1 year ago
Overview
0
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6
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1
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17
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0
0
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experimental_rel
experimental_rel (base)
and
latest version
latest version
512c0e4c
6 commits,
1 year ago
17 files
+
313
−
66
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packages/acpype/package.py
0 → 100644
+
21
−
0
Options
from
spack
import
*
class
Acpype
(
PythonPackage
):
"""
A tool based in Python to use Antechamber to generate topologies for chemical
compounds and to interface with others python applications like CCPN and ARIA
"""
# Homepage and download url
homepage
=
"
https://github.com/alanwilter/acpype
"
git
=
'
https://github.com/alanwilter/acpype.git
'
# Set the gitlab accounts of this package maintainers
maintainers
=
[
'
dbeltran
'
]
# Versions
version
(
'
2022.7.21
'
,
branch
=
'
master
'
)
# Dependencies
depends_on
(
'
python@3.8:
'
,
type
=
(
'
build
'
,
'
run
'
))
depends_on
(
'
ambertools
'
)
depends_on
(
'
openbabel
'
)
depends_on
(
'
py-poetry-core
'
)