Add openmmforcefields and perses #13448

jaimergp · 2020-12-11T15:03:46Z

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Supersedes #13234

openmmforcefields requires a new parmed release -- see add 3.4.0 parmed-feedstock#9. This blocks perses.

conda-forge-linter · 2020-12-11T15:04:10Z

Hi! This is the friendly automated conda-forge-linting service.

I just wanted to let you know that I linted all conda-recipes in your PR (recipes/clusterutils, recipes/openff-evaluator, recipes/openff-forcefields, recipes/openff-recharge, recipes/openff-smirnoff99frosst, recipes/openff-toolkit, recipes/openmmforcefields, recipes/openmmtools, recipes/openmoltools, recipes/perses, recipes/yank) and found it was in an excellent condition.

SimonBoothroyd

LGTM after the changes.

recipes/openff-recharge/meta.yaml

Co-authored-by: SimonBoothroyd <simon.boothroyd@colorado.edu>

mattwthompson · 2020-12-11T16:16:23Z

I agree to be a maintainer of the recipes listed by my name.

mattwthompson

Just a few changes as a result of the 0.8.1 release earlier in the week

Thanks for handling everything!

recipes/openff-toolkit/meta.yaml

mattwthompson · 2020-12-11T16:15:41Z

recipes/openff-toolkit/meta.yaml

+  host:
+    - python
+    - pip
+  run:


Also needs mdtraj (long story, will be fixed in next release)

j-wags · 2020-12-11T17:14:56Z

I agree to be a maintainer of openff-evaluator, openff-forcefields, openff-recharge, openff-smirnoff99frosst, openff-toolkit.

I'd like to keep from publishing these packages on conda-forges main label until we return from the holidays in January. I'd be happy to publish on a non-main label for testing sooner.

peastman · 2020-12-11T17:20:07Z

I agree to be a maintainer.

jchodera · 2020-12-11T17:48:33Z

I agree to be a maintainer!

Co-authored-by: Matt Thompson <mattwthomp@gmail.com>

recipes/openff-evaluator/meta.yaml

Co-authored-by: SimonBoothroyd <simon.boothroyd@colorado.edu>

mattwthompson · 2020-12-14T16:58:08Z

Given that we have some packages being renamed, and users might be installing these into existing environments with differently-named-but-the-same-software packages from omnia, should we add some run_constrained lines? (Thanks to @SimonBoothroyd for suggesting this!)

jaimergp · 2020-12-14T17:43:09Z

Should we add some run_constrained lines?

Oh, yes, this should be added!

mattwthompson · 2021-01-05T20:19:50Z

Based on some discussion in #13234, some serialization deps for the toolkit can be trimmed down now that is openforcefield/openff-toolkit#794 merged (still pending a release)

conda-forge-linter · 2021-01-08T12:59:38Z

Hi! This is the friendly automated conda-forge-linting service.

I just wanted to let you know that I linted all conda-recipes in your PR (recipes/openff-evaluator, recipes/openff-forcefields, recipes/openff-recharge, recipes/openff-smirnoff99frosst, recipes/openff-toolkit, recipes/openmmforcefields, recipes/perses) and found it was in an excellent condition.

jaimergp · 2021-01-09T12:32:50Z

Note this will fail until #13635 is merged

conda-forge-linter · 2021-01-17T20:22:05Z

Hi! This is the friendly automated conda-forge-linting service.

I just wanted to let you know that I linted all conda-recipes in your PR (recipes/openff-evaluator, recipes/openff-recharge, recipes/openmmforcefields, recipes/perses) and found it was in an excellent condition.

conda-forge-linter · 2021-01-26T15:24:23Z

Hi! This is the friendly automated conda-forge-linting service.

I just wanted to let you know that I linted all conda-recipes in your PR (recipes/openmmforcefields, recipes/perses) and found it was in an excellent condition.

jaimergp · 2021-02-08T14:11:18Z

@jchodera Can you check if the dependencies for openmmforcefields (and their constraints) are accurate?

mikemhenry · 2021-02-08T18:28:37Z

It looks like the windows build is failing to find ambertools but ambertools doesn't have any windows builds. If we don't have any intention to support windows for openmmforcefields then we can drop the windows builds.

mikemhenry · 2021-02-08T18:35:48Z

recipes/openmmforcefields/meta.yaml

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


Suggested change

skip: True # [win]

I think this will work to skip windows builds/testing

We can't use platform selectors for skip if noarch: python is set. It is expected that Windows will fail for a noarch if dependencies are missing!

jchodera · 2021-02-08T21:47:19Z

@jchodera Can you check if the dependencies for openmmforcefields (and their constraints) are accurate?

@jaimergp: The dependencies appear to be accurate!

If there's no ambertools windows build, we can skip win builds for now.

jaimergp · 2021-02-09T08:18:29Z

@conda-forge/help-python-c, this is ready for review, thanks!

chrisburr · 2021-02-10T09:47:46Z

recipes/perses/meta.yaml

+    - openmmtools >=0.20.0
+    - yank
+    - pdbfixer
+    # - openeye-toolkits


Is there a reason why this isn't being added to conda-forge? (point me to a comment if there already is one)

Licensing issues, sadly. They are only available through the company's channel.

We work around that requirement using try-guarded imports for that package, and make sure to mention the extra package in the errors plus documentation.

jaimergp · 2021-02-10T11:44:08Z

Thanks @chrisburr!

Migrate openmm-depending packages from omnia

ae01a93

SimonBoothroyd suggested changes Dec 11, 2020

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Simon's feedback

b16a865

Co-authored-by: SimonBoothroyd <simon.boothroyd@colorado.edu>

mattwthompson reviewed Dec 11, 2020

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jchodera mentioned this pull request Dec 11, 2020

Switch openmmforcefields channel to omnia openmm/openmm#2950

Closed

Update openff-toolkit to 0.8.1

a5a2589

Co-authored-by: Matt Thompson <mattwthomp@gmail.com>

SimonBoothroyd reviewed Dec 14, 2020

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recipes/openff-evaluator/meta.yaml Outdated Show resolved Hide resolved

Update recipes/openff-evaluator/meta.yaml

8ef49a9

Co-authored-by: SimonBoothroyd <simon.boothroyd@colorado.edu>

mattwthompson added 2 commits December 21, 2020 17:13

Bump OpenFF Toolkit to 0.8.2

429c713

Add run_constrained for omnia recipes

d6937f9

Split some recipes to a different PR

ad3d8a1

jaimergp mentioned this pull request Jan 9, 2021

add openmmtools, openmoltools, yank, clusterutils #13635

Merged

9 tasks

This was referenced Jan 11, 2021

Add openff-forcefields and smirnoff99frosst #13657

Merged

Add openff-toolkit #13689

Merged

remove packages that made it through other PR

0a0accf

jaimergp added 2 commits January 26, 2021 16:15

lower bounds

dd545ae

remove split recipes

c5d325f

jaimergp changed the title ~~Migrate openmm-depending packages from omnia~~ Add openmmforcefields and perses Jan 26, 2021

SimonBoothroyd mentioned this pull request Feb 8, 2021

Migrate to the C-F OpenFF Toolkit Package MolSSI/QCEngine#283

Merged

2 tasks

Update openmmforcefields to 0.9.0

67f5614

jaimergp mentioned this pull request Feb 8, 2021

New release? openmm/openmmforcefields#125

Closed

mikemhenry reviewed Feb 8, 2021

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chrisburr reviewed Feb 10, 2021

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chrisburr merged commit 984fc11 into conda-forge:master Feb 10, 2021

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Add openmmforcefields and perses #13448

Add openmmforcefields and perses #13448

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Add openmmforcefields and perses #13448

Add openmmforcefields and perses #13448

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