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Adding imdclient package of IMDv3 #28554

Merged
merged 10 commits into from
Dec 16, 2024
54 changes: 54 additions & 0 deletions recipes/imdclient/meta.yaml
Original file line number Diff line number Diff line change
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{% set name = "imdclient" %}
{% set version = "0.1.3" %}

package:
name: {{ name|lower }}
version: {{ version }}

source:
url: https://pypi.org/packages/source/{{ name[0] }}/{{ name }}/imdclient-{{ version }}.tar.gz
sha256: 5e18d01b0265d2ea553dd47dbeb0a50e6b8dfb2244c22d9714836267906ddf74

build:
noarch: python
script: {{ PYTHON }} -m pip install . -vv --no-deps --no-build-isolation
number: 0

requirements:
host:
- python >=3.9
- setuptools >=61.2
- versioningit
- pip
run:
- python >=3.9
- mdanalysis >=2.7.0

test:
imports:
- imdclient
commands:
- pip check
requires:
- pip

about:
home: https://github.com/Becksteinlab/imdclient
summary: Receiver for IMD v2 and v3 data from simulation engines like Gromacs, LAMMPS, and NAMD
license: MIT
license_file: LICENSE
description: |
IMD (Interactive Molecular Dynamics) is a protocol for communicating molecular simulation data through a socket.
It allows for two-way communication via IMD, a simulation engine sends data to a receiver and the receiver can send forces and certain requests back to the simulation engine.
Version numbers in IMD are monotonically increasing integers.
IMDv3, the protocol version described in this document, builds upon IMDv2, which is implemented at the time of writing in NAMD, VMD, GROMACS, and LAMMPS.
IMDv2 is itself a modification of the original IMD protocol published in 2001.
doc_url: https://imdclient.readthedocs.io/en/latest/protocol_v3.html
dev_url: https://github.com/Becksteinlab/imdclient

extra:
recipe-maintainers:
- hcho38
- ljwoods2
- amruthesht

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I am willing to be a maintainer (and the package is hosted in my groups GitHub so I have to ensure that at least one person has long-term access).

Suggested change
- amruthesht
- amruthesht
- orbeckst

- orbeckst
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