From 7adbd9fd24f4b34de08629f73bf6c49685fda778 Mon Sep 17 00:00:00 2001
From: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Date: Tue, 28 May 2024 09:06:25 -0400
Subject: [PATCH 1/3] ci: fix test-python test_durations and its caches (#3820)

The previous workflow file has several bugs.

<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->

## Summary by CodeRabbit

- **Chores**
- Updated paths and keys for caching test durations in the Python test
workflow.
  - Adjusted pytest command for improved test duration handling.

<!-- end of auto-generated comment: release notes by coderabbit.ai -->

---------

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
---
 .github/workflows/test_python.yml | 17 +++++++++--------
 1 file changed, 9 insertions(+), 8 deletions(-)

diff --git a/.github/workflows/test_python.yml b/.github/workflows/test_python.yml
index 8b78f4cd0b..0f9fc61acd 100644
--- a/.github/workflows/test_python.yml
+++ b/.github/workflows/test_python.yml
@@ -42,17 +42,18 @@ jobs:
     - name: Get durations from cache
       uses: actions/cache@v4
       with:
-        path: test_durations
+        path: .test_durations
         # the key must never match, even when restarting workflows, as that
         # will cause durations to get out of sync between groups, the
         # combined durations will be loaded if available
-        key: test-durations-split-${{ github.run_id }}-${{ github.run_number}}-${{ matrix.python }}-${{ matrix.group }}
+        key: test2-durations-split-${{ github.run_id }}-${{ github.run_number}}-${{ matrix.python }}-${{ matrix.group }}
         restore-keys: |
-          test-durations-combined-${{ matrix.python }}-${{ github.sha }}
-          test-durations-combined-${{ matrix.python }}
-    - run: pytest --cov=deepmd source/tests --durations=0 --splits 6 --group ${{ matrix.group }} --store-durations --durations-path=.test_durations_${{ matrix.group }} --splitting-algorithm least_duration
+          test2-durations-combined-${{ matrix.python }}-${{ github.sha }}
+          test2-durations-combined-${{ matrix.python }}
+    - run: pytest --cov=deepmd source/tests --durations=0 --splits 6 --group ${{ matrix.group }} --store-durations --durations-path=.test_durations --splitting-algorithm least_duration
       env:
         NUM_WORKERS: 0
+    - run: mv .test_durations .test_durations_${{ matrix.group }}
     - name: Upload partial durations
       uses: actions/upload-artifact@v4
       with:
@@ -77,15 +78,15 @@ jobs:
         # key won't match during the first run for the given commit, but
         # restore-key will if there's a previous stored durations file,
         # so cache will both be loaded and stored
-        key: test-durations-combined-${{ matrix.python }}-${{ github.sha }}
-        restore-keys: test-durations-combined-${{ matrix.python }}
+        key: test2-durations-combined-${{ matrix.python }}-${{ github.sha }}
+        restore-keys: test2-durations-combined-${{ matrix.python }}
     - name: Download artifacts
       uses: actions/download-artifact@v4
       with:
         pattern: split-${{ matrix.python }}-*
         merge-multiple: true
     - name: Combine test durations
-      run: jq '. + input' .test_durations_* > .test_durations
+      run: jq -s add .test_durations_* > .test_durations
   pass:
     name: Pass testing Python
     needs: [testpython, update_durations]

From 0bcb84f7e6f922202cdf2e57b086d26e7beb238c Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Tue, 28 May 2024 22:11:42 +0800
Subject: [PATCH 2/3] [pre-commit.ci] pre-commit autoupdate (#3825)
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

<!--pre-commit.ci start-->
updates:
- [github.com/astral-sh/ruff-pre-commit: v0.4.4 →
v0.4.5](https://github.com/astral-sh/ruff-pre-commit/compare/v0.4.4...v0.4.5)
<!--pre-commit.ci end-->

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
---
 .pre-commit-config.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index 0e5671d6c2..fb022030fd 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -29,7 +29,7 @@ repos:
         exclude: ^source/3rdparty
   - repo: https://github.com/astral-sh/ruff-pre-commit
     # Ruff version.
-    rev: v0.4.4
+    rev: v0.4.5
     hooks:
       - id: ruff
         args: ["--fix"]

From 0afe8bf7c7c6b0fdb0f0bfbec14d13db7d3c3405 Mon Sep 17 00:00:00 2001
From: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Date: Wed, 29 May 2024 09:43:20 -0400
Subject: [PATCH 3/3] fix: fix ipi package (#3835)

The original package was yanked. xref:
https://github.com/i-pi/i-pi/pull/290

<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->

## Summary by CodeRabbit

- **Chores**
- Updated the dependency name from `"i-PI"` to `"ipi"` in the project
configuration file for consistency.

<!-- end of auto-generated comment: release notes by coderabbit.ai -->

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
---
 pyproject.toml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyproject.toml b/pyproject.toml
index 7703ce71f9..2f04857daf 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -98,7 +98,7 @@ lmp = [
     "lammps~=2023.8.2.3.0",
 ]
 ipi = [
-    "i-PI",
+    "ipi",
 ]
 gui = [
     "dpgui",