From 813631764cb1e3bbeb78f94516875d795782e98c Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Wed, 26 Feb 2025 16:35:53 -0600 Subject: [PATCH 1/5] Start drafting Interchange 1.0 roadmap --- .../news/general/interchange-1.0-roadmap.md | 34 +++++++++++++++++++ 1 file changed, 34 insertions(+) create mode 100644 content/community/news/general/interchange-1.0-roadmap.md diff --git a/content/community/news/general/interchange-1.0-roadmap.md b/content/community/news/general/interchange-1.0-roadmap.md new file mode 100644 index 00000000..8762f6e0 --- /dev/null +++ b/content/community/news/general/interchange-1.0-roadmap.md @@ -0,0 +1,34 @@ +--- +date: "2025-02-27T00:00:00+00:00" +title: "Interchange 1.0 roadmap" +tags: ["news","general","newsletter","Open Force Field Initiative"] +categories: ["news"] +draft: false +description: "The roadmap for Interchange version 1.0" +weight: 10 +author: "Matt Thompson" +thumb: "openff-rocket.png" +--- + +(More prose summarizing survey feedback) + +Interchange 1.0 will include a more stable API, following traditional semantic versioning. + +Minor features + +* Virtual sites will be processed when calling `Interchange.from_openmm` +* The Packmol wrapper functions will be part of a public API +* Improved runtime performance on system containing biopolymers +* Improved interoperability testing on systems containing biopolymers + +Maintenance committments + +* Complete (current) SMIRNOFF specification +* All mainline OpenFF force fields +* Exports to OpenMM, GROMACS, and Amber, except features not supported by those engines +* Current public API, including `Interchange.from_openmm` and `Interchange.combine` + +Lower-priority features left in place + +* Export to LAMMPS files +* Export to vectorized representations From b6c7a029a07bdae2147cf7294a159942561e0ff7 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Thu, 27 Feb 2025 10:12:44 -0600 Subject: [PATCH 2/5] Add prose --- .../news/general/interchange-1.0-roadmap.md | 33 ++++++++++++------- 1 file changed, 21 insertions(+), 12 deletions(-) diff --git a/content/community/news/general/interchange-1.0-roadmap.md b/content/community/news/general/interchange-1.0-roadmap.md index 8762f6e0..bbd4393f 100644 --- a/content/community/news/general/interchange-1.0-roadmap.md +++ b/content/community/news/general/interchange-1.0-roadmap.md @@ -10,25 +10,34 @@ author: "Matt Thompson" thumb: "openff-rocket.png" --- -(More prose summarizing survey feedback) +Interchange is a project (and object) for storing, manipulating, and converting molecular mechanics data and currently functions as the interoperability backend within OpenFF's software stack. It has been used for years as the workhorse behind `ForceField.create_openmm_system` but has also been used for preparing GROMACS, Amber, and LAMMPS simulations in both academic research groups and industry. Recently, some users have chained together `Interchange.from_openmm` and `Interchange.combine` in workflows to prepare systems with both OpenFF and external tooling which mix SMIRNOFF and other force fields. -Interchange 1.0 will include a more stable API, following traditional semantic versioning. +Interchange has been in various states of alpha/beta testing and pre-release for years, but it has quietly performed well since it was fully integrated in the OpenFF software stack in 2023. Its API has become more and more stable since then major features have been implemented. The time has come for a 1.0 release which better communicates that core features of Interchange are ready for general use. This is far from the end of the project - interoperability in this space will always be an ongoing effort - but it is a good time to solidify the API and feature scope of a first major release. + +In February, the OpenFF Infrastructure team conducted a survey directed at users of OpenFF software and force fields to better understand what features should go into the first stable 1.0 release of Interchange. We were happy to find that people were broadly satisfied with + +- the scope of features provided by Interchange +- the ease of installation +- the quantity and quality of provided examples and documentation +- generally how well it enables the use of OpenFF force fields in different molecular simulation engines. + +We did not find major gaps in feature coverage that necessitate major feature development, but we did take some helpful suggestions for minor feature additions which are included in the roadmap below. This roadmap also includes committment to a set of core features that we believe compose most use cases. Some other featuers which are used by comparatively fewer people are left in place. Nothing significant is slated for removal with 1.0. Minor features -* Virtual sites will be processed when calling `Interchange.from_openmm` -* The Packmol wrapper functions will be part of a public API -* Improved runtime performance on system containing biopolymers -* Improved interoperability testing on systems containing biopolymers +- Virtual sites processed when calling `Interchange.from_openmm` +- Packmol wrapper functions part of a public API +- Improved runtime performance on system containing biopolymers +- Improved interoperability testing on systems containing biopolymers Maintenance committments -* Complete (current) SMIRNOFF specification -* All mainline OpenFF force fields -* Exports to OpenMM, GROMACS, and Amber, except features not supported by those engines -* Current public API, including `Interchange.from_openmm` and `Interchange.combine` +- Complete (current) SMIRNOFF specification +- All mainline OpenFF force fields +- Exports to OpenMM, GROMACS, and Amber, except features not supported by those engines +- Current public API, including `Interchange.from_openmm` and `Interchange.combine` Lower-priority features left in place -* Export to LAMMPS files -* Export to vectorized representations +- Export to LAMMPS files +- Export to vectorized representations From 01caccbbe4004f15be4f869357c32a6aad279bd0 Mon Sep 17 00:00:00 2001 From: Matt Thompson Date: Thu, 6 Mar 2025 09:41:24 -0600 Subject: [PATCH 3/5] Apply suggestions from code review Co-authored-by: Jeff Wagner --- content/community/news/general/interchange-1.0-roadmap.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/content/community/news/general/interchange-1.0-roadmap.md b/content/community/news/general/interchange-1.0-roadmap.md index bbd4393f..e792f19a 100644 --- a/content/community/news/general/interchange-1.0-roadmap.md +++ b/content/community/news/general/interchange-1.0-roadmap.md @@ -12,7 +12,7 @@ thumb: "openff-rocket.png" Interchange is a project (and object) for storing, manipulating, and converting molecular mechanics data and currently functions as the interoperability backend within OpenFF's software stack. It has been used for years as the workhorse behind `ForceField.create_openmm_system` but has also been used for preparing GROMACS, Amber, and LAMMPS simulations in both academic research groups and industry. Recently, some users have chained together `Interchange.from_openmm` and `Interchange.combine` in workflows to prepare systems with both OpenFF and external tooling which mix SMIRNOFF and other force fields. -Interchange has been in various states of alpha/beta testing and pre-release for years, but it has quietly performed well since it was fully integrated in the OpenFF software stack in 2023. Its API has become more and more stable since then major features have been implemented. The time has come for a 1.0 release which better communicates that core features of Interchange are ready for general use. This is far from the end of the project - interoperability in this space will always be an ongoing effort - but it is a good time to solidify the API and feature scope of a first major release. +Interchange has been in various states of alpha/beta testing and pre-release for years, but it has quietly performed well since it was fully integrated in the OpenFF software stack in 2023. Its API has become increasingly stable since then, and major features have been implemented. The time has come for a 1.0 release which better communicates that core features of Interchange are ready for general use. This is far from the end of the project - interoperability in this space will always be an ongoing effort - but it is a good time to solidify the API and feature scope of a first major release. In February, the OpenFF Infrastructure team conducted a survey directed at users of OpenFF software and force fields to better understand what features should go into the first stable 1.0 release of Interchange. We were happy to find that people were broadly satisfied with @@ -21,13 +21,13 @@ In February, the OpenFF Infrastructure team conducted a survey directed at users - the quantity and quality of provided examples and documentation - generally how well it enables the use of OpenFF force fields in different molecular simulation engines. -We did not find major gaps in feature coverage that necessitate major feature development, but we did take some helpful suggestions for minor feature additions which are included in the roadmap below. This roadmap also includes committment to a set of core features that we believe compose most use cases. Some other featuers which are used by comparatively fewer people are left in place. Nothing significant is slated for removal with 1.0. +We did not find major gaps in feature coverage that necessitate major feature development, but we did take some helpful suggestions for minor feature additions which are included in the roadmap below. This roadmap also includes commitment to a set of core features that we believe compose most use cases. Some other features which are used by comparatively fewer people are left in place. Nothing significant is slated for removal with 1.0. Minor features - Virtual sites processed when calling `Interchange.from_openmm` - Packmol wrapper functions part of a public API -- Improved runtime performance on system containing biopolymers +- Improved runtime performance on systems containing biopolymers - Improved interoperability testing on systems containing biopolymers Maintenance committments From 45a4b0dd10be3d93c0dfdb87cd87b9cb62af390f Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Thu, 6 Mar 2025 09:45:07 -0600 Subject: [PATCH 4/5] Update date --- content/community/news/general/interchange-1.0-roadmap.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/content/community/news/general/interchange-1.0-roadmap.md b/content/community/news/general/interchange-1.0-roadmap.md index e792f19a..88a46f7a 100644 --- a/content/community/news/general/interchange-1.0-roadmap.md +++ b/content/community/news/general/interchange-1.0-roadmap.md @@ -1,5 +1,5 @@ --- -date: "2025-02-27T00:00:00+00:00" +date: "2025-03-07T00:00:00+00:00" title: "Interchange 1.0 roadmap" tags: ["news","general","newsletter","Open Force Field Initiative"] categories: ["news"] From 0b87fb8bc164b1b7f556e20fa6d136c8b32b6f7b Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Thu, 6 Mar 2025 09:45:18 -0600 Subject: [PATCH 5/5] Clarify extent of SMIRNOFF support --- content/community/news/general/interchange-1.0-roadmap.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/content/community/news/general/interchange-1.0-roadmap.md b/content/community/news/general/interchange-1.0-roadmap.md index 88a46f7a..561f7946 100644 --- a/content/community/news/general/interchange-1.0-roadmap.md +++ b/content/community/news/general/interchange-1.0-roadmap.md @@ -32,7 +32,7 @@ Minor features Maintenance committments -- Complete (current) SMIRNOFF specification +- Portions of the SMIRNOFF specification supported by OpenFF Toolkit 0.16.8 - All mainline OpenFF force fields - Exports to OpenMM, GROMACS, and Amber, except features not supported by those engines - Current public API, including `Interchange.from_openmm` and `Interchange.combine`