From 83975612e8720317b0ed8c3088576842dd5547b2 Mon Sep 17 00:00:00 2001 From: Anup Kumar Date: Wed, 8 May 2024 23:41:54 -0700 Subject: [PATCH] changed codecov action 4 to 3. --- .github/workflows/tests.yaml | 2 +- src/DrugDiscMDConformers/sol_run.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/tests.yaml b/.github/workflows/tests.yaml index f058e69..775f496 100644 --- a/.github/workflows/tests.yaml +++ b/.github/workflows/tests.yaml @@ -41,7 +41,7 @@ jobs: run: pytest --cov=DrugDiscMDConformers --cov-report=xml - name: Upload coverage to Codecov - uses: codecov/codecov-action@v4 + uses: codecov/codecov-action@v3 env: CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} with: diff --git a/src/DrugDiscMDConformers/sol_run.py b/src/DrugDiscMDConformers/sol_run.py index 22479fb..61e47d1 100644 --- a/src/DrugDiscMDConformers/sol_run.py +++ b/src/DrugDiscMDConformers/sol_run.py @@ -32,7 +32,7 @@ def run_solvated_optimization(num1: int, num2: int) -> None: os.chdir('molecular_files') os.chdir('rdkit_conformers') v: List[str] = ["%.4d" % i for i in range(num1, num2)] - + # Generating a pool of parallel processes with Pool(46) as p: # Using 46 processes due to the limit of 48 cores on the computing machine p.map(e2, v)