From c8a6649c2f0aac28b40d1aad6322cbbc383f3b09 Mon Sep 17 00:00:00 2001 From: hcho38 Date: Thu, 12 Dec 2024 13:29:00 -0700 Subject: [PATCH 01/10] added yaml --- recipes/imdclient/meta.yaml | 42 +++++++++++++++++++++++++++++++++++++ 1 file changed, 42 insertions(+) create mode 100644 recipes/imdclient/meta.yaml diff --git a/recipes/imdclient/meta.yaml b/recipes/imdclient/meta.yaml new file mode 100644 index 0000000000000..279fbc26d2b58 --- /dev/null +++ b/recipes/imdclient/meta.yaml @@ -0,0 +1,42 @@ +{% 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: + summary: Receiver for IMD v2 and v3 data from simulation engines like Gromacs, LAMMPS, and NAMD + license: MIT + license_file: LICENSE + +extra: + recipe-maintainers: + - hcho38 From ee39adb3616ee33214af37955219aa6c78d9998a Mon Sep 17 00:00:00 2001 From: hcho38 Date: Thu, 12 Dec 2024 13:46:16 -0700 Subject: [PATCH 02/10] modified about section of recipe --- recipes/imdclient/meta.yaml | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/recipes/imdclient/meta.yaml b/recipes/imdclient/meta.yaml index 279fbc26d2b58..6ffe14a27a9ec 100644 --- a/recipes/imdclient/meta.yaml +++ b/recipes/imdclient/meta.yaml @@ -33,9 +33,15 @@ test: - 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. + docurl: https://imdclient.readthedocs.io/en/latest/protocol_v3.html + devurl: https://github.com/Becksteinlab/imdclient extra: recipe-maintainers: From 92787cc2eee273a05e967f579f0265e3e9868368 Mon Sep 17 00:00:00 2001 From: hcho38 Date: Thu, 12 Dec 2024 13:48:54 -0700 Subject: [PATCH 03/10] modified about section of recipe #2 --- recipes/imdclient/meta.yaml | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/recipes/imdclient/meta.yaml b/recipes/imdclient/meta.yaml index 6ffe14a27a9ec..6e785dae94dfb 100644 --- a/recipes/imdclient/meta.yaml +++ b/recipes/imdclient/meta.yaml @@ -38,8 +38,11 @@ about: 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. + 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. docurl: https://imdclient.readthedocs.io/en/latest/protocol_v3.html devurl: https://github.com/Becksteinlab/imdclient From 7abbed1c84ab515dd0cd048a09b009d6b1e0e9d1 Mon Sep 17 00:00:00 2001 From: hcho38 Date: Thu, 12 Dec 2024 13:54:28 -0700 Subject: [PATCH 04/10] edited recipe-maintainers --- recipes/imdclient/meta.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/recipes/imdclient/meta.yaml b/recipes/imdclient/meta.yaml index 6e785dae94dfb..62bea04cc1f07 100644 --- a/recipes/imdclient/meta.yaml +++ b/recipes/imdclient/meta.yaml @@ -49,3 +49,4 @@ about: extra: recipe-maintainers: - hcho38 + - ljwoods2 From 8573504a1dc145e3a802076be75cc4f0c8fc5cfb Mon Sep 17 00:00:00 2001 From: hcho38 Date: Thu, 12 Dec 2024 14:04:38 -0700 Subject: [PATCH 05/10] fixed doc_url and dev_url in about section --- recipes/imdclient/meta.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/recipes/imdclient/meta.yaml b/recipes/imdclient/meta.yaml index 62bea04cc1f07..728860c3627c1 100644 --- a/recipes/imdclient/meta.yaml +++ b/recipes/imdclient/meta.yaml @@ -43,8 +43,8 @@ about: 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. - docurl: https://imdclient.readthedocs.io/en/latest/protocol_v3.html - devurl: https://github.com/Becksteinlab/imdclient + doc_url: https://imdclient.readthedocs.io/en/latest/protocol_v3.html + dev_url: https://github.com/Becksteinlab/imdclient extra: recipe-maintainers: From 75918b405b1864994835c9607edcf2d4984706f2 Mon Sep 17 00:00:00 2001 From: hcho38 Date: Thu, 12 Dec 2024 14:23:06 -0700 Subject: [PATCH 06/10] edited recipe maintainers --- recipes/imdclient/meta.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/recipes/imdclient/meta.yaml b/recipes/imdclient/meta.yaml index 728860c3627c1..791b6fa826c74 100644 --- a/recipes/imdclient/meta.yaml +++ b/recipes/imdclient/meta.yaml @@ -50,3 +50,4 @@ extra: recipe-maintainers: - hcho38 - ljwoods2 + - amruthesht From ff9db8b9495b29db11edab3fe62a56ca45cc96d9 Mon Sep 17 00:00:00 2001 From: hcho38 Date: Thu, 12 Dec 2024 14:34:01 -0700 Subject: [PATCH 07/10] modified reciped maintainers #3 --- recipes/imdclient/meta.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/recipes/imdclient/meta.yaml b/recipes/imdclient/meta.yaml index 791b6fa826c74..1c5d21b1c729c 100644 --- a/recipes/imdclient/meta.yaml +++ b/recipes/imdclient/meta.yaml @@ -51,3 +51,4 @@ extra: - hcho38 - ljwoods2 - amruthesht + - orbeckst From 1416da40d47ec5f2affa70723321e3b31e944994 Mon Sep 17 00:00:00 2001 From: hcho38 Date: Mon, 16 Dec 2024 14:22:35 -0700 Subject: [PATCH 08/10] changed python version to python_min in requirements section --- recipes/imdclient/meta.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/recipes/imdclient/meta.yaml b/recipes/imdclient/meta.yaml index 1c5d21b1c729c..22991a2a5b4e7 100644 --- a/recipes/imdclient/meta.yaml +++ b/recipes/imdclient/meta.yaml @@ -16,12 +16,12 @@ build: requirements: host: - - python >=3.9 + - python {{ python_min }} - setuptools >=61.2 - versioningit - pip run: - - python >=3.9 + - python {{ python_min }} - mdanalysis >=2.7.0 test: From 75b4bc00daca384b16129471d1baf2065ca58b8e Mon Sep 17 00:00:00 2001 From: hcho38 <109307349+hcho38@users.noreply.github.com> Date: Mon, 16 Dec 2024 14:47:38 -0700 Subject: [PATCH 09/10] Update recipes/imdclient/meta.yaml Co-authored-by: Joshua Adelman --- recipes/imdclient/meta.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/recipes/imdclient/meta.yaml b/recipes/imdclient/meta.yaml index 22991a2a5b4e7..d102738e345cf 100644 --- a/recipes/imdclient/meta.yaml +++ b/recipes/imdclient/meta.yaml @@ -21,7 +21,7 @@ requirements: - versioningit - pip run: - - python {{ python_min }} + - python >={{ python_min }} - mdanalysis >=2.7.0 test: From 09c7950c163129532e0d1b131a0f869d0e3a4adf Mon Sep 17 00:00:00 2001 From: hcho38 <109307349+hcho38@users.noreply.github.com> Date: Mon, 16 Dec 2024 14:47:51 -0700 Subject: [PATCH 10/10] Update recipes/imdclient/meta.yaml Co-authored-by: Joshua Adelman --- recipes/imdclient/meta.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/recipes/imdclient/meta.yaml b/recipes/imdclient/meta.yaml index d102738e345cf..9e20f2906e8f2 100644 --- a/recipes/imdclient/meta.yaml +++ b/recipes/imdclient/meta.yaml @@ -31,6 +31,7 @@ test: - pip check requires: - pip + - python {{ python_min }} about: home: https://github.com/Becksteinlab/imdclient