Skip to content

Compute layer (development trunk)#87

Draft
mattwthompson wants to merge 9 commits into
mainfrom
compute-layer
Draft

Compute layer (development trunk)#87
mattwthompson wants to merge 9 commits into
mainfrom
compute-layer

Conversation

@mattwthompson

@mattwthompson mattwthompson commented Jun 3, 2026

Copy link
Copy Markdown
Member

Closes #37
Closes #93

* Make `LiquidConfig` in place of `DensityConfig`

* Set up config for gas simulations

* Fix tragic typo

* Add property-to-compute prep module

* [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

* Add example prepping compute configs

* Lint

* Refactor apps to use `BulkLiquid`, start adding tests

* Fix typing

* Fix Python 3.12 support

* Update test environments

* Add prose to example

* [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

* Add other property-to-compute functions

* Do not assume "value" is density

* [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

* Lint

* Only use density when target is density

* Set up better deduplication of liquid simulations, code cleanup

* [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

* Improve deduplication logic, tests

* Re-run notebook

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
@codecov-commenter

codecov-commenter commented Jul 16, 2026

Copy link
Copy Markdown

Codecov Report

❌ Patch coverage is 36.92308% with 123 lines in your changes missing coverage. Please review.
✅ Project coverage is 70.64%. Comparing base (7cbea6a) to head (4d80426).

Files with missing lines Patch % Lines
dimsim/compute/apps.py 39.50% 49 Missing ⚠️
dimsim/compute/workflow.py 0.00% 37 Missing ⚠️
dimsim/compute/prep.py 59.45% 15 Missing ⚠️
dimsim/compute/jobs.py 0.00% 11 Missing ⚠️
dimsim/compute/configs.py 0.00% 10 Missing ⚠️
dimsim/configs/liquid.py 90.90% 1 Missing ⚠️

❗ There is a different number of reports uploaded between BASE (7cbea6a) and HEAD (4d80426). Click for more details.

HEAD has 36 uploads less than BASE
Flag BASE (7cbea6a) HEAD (4d80426)
44 8
Additional details and impacted files
@@            Coverage Diff             @@
##             main      #87      +/-   ##
==========================================
- Coverage   75.78%   70.64%   -5.14%     
==========================================
  Files          10       17       +7     
  Lines        1280     1475     +195     
==========================================
+ Hits          970     1042      +72     
- Misses        310      433     +123     

☔ View full report in Codecov by Harness.
📢 Have feedback on the report? Share it here.

🚀 New features to boost your workflow:
  • ❄️ Test Analytics: Detect flaky tests, report on failures, and find test suite problems.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

Add production configs Use openff-packmol for initial coordinates?

2 participants