From 6f824c9dc7b13c590e69b5e01f6866c85e567b74 Mon Sep 17 00:00:00 2001
From: Oliver Beckstein <orbeckst@gmail.com>
Date: Fri, 15 Sep 2023 16:58:43 -0400
Subject: [PATCH] explicitly install numkit and cpython with GROMACS

---
 .github/workflows/ci.yaml | 8 ++++++--
 1 file changed, 6 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml
index 0bed0042..3bf59be9 100644
--- a/.github/workflows/ci.yaml
+++ b/.github/workflows/ci.yaml
@@ -81,7 +81,7 @@ jobs:
         cache-downloads: true
         cache-environment: true
         create-args: >-
-           python=${{ matrix.python-version }}
+           python=${{ matrix.python-version }}.*=*_cpython
 
     - name: Python version information ${{ matrix.python-version }}
       run: |
@@ -97,8 +97,12 @@ jobs:
          micromamba install pytest pytest-pep8 pytest-cov codecov
 
     - name: Install GROMACS (${{ matrix.gromacs-version }})
+      # UGLY HACK/FIX (probably to issues with bioconda packages)
+      # - For 3.9, micromamba insists on using pypy 3.9 (and --py-pin does not help).
+      # - For 2.7 macOS, numkit would get uninstalled.
+      # We can't freeze because then it's not possible to install older GROMACS versions from bioconda. 
       run: |
-         micromamba install --py-pin 'gromacs==${{ matrix.gromacs-version }}' pocl
+         micromamba install 'gromacs==${{ matrix.gromacs-version }}' pocl numkit python=${{ matrix.python-version }}.*=*_cpython
 
     - name: Install package (with no dependencies)
       run: |