update conda env files (#132)

orbeckst · IAlibay · web-flow · commit c44be15e46b1 · 2024-07-18T10:00:11.000-07:00
* update conda env files
   - only use conda-forge channel
     (removed defaults)
   - install MDAnalysis via conda instead of pip
   - remove explicit numpy installation (fixes issues of incompatibility between older MDAnalysis cf packages  and numpy 2.0)
   - increase lowest minimal numpy in min install env
* Update pyproject.toml

---------

Co-authored-by: Irfan Alibay &lt;IAlibay@users.noreply.github.com&gt;
diff --git a/devtools/conda-envs/environment.yaml b/devtools/conda-envs/environment.yaml
@@ -1,12 +1,7 @@
 name: membrane-curvature
 channels:
   - conda-forge
-  - defaults
 dependencies:
   - python
   - pip
-  - numpy
-
-    # Pip-only installs
-  - pip:
-    - MDAnalysis>=2.0.0b0
+  - MDAnalysis>=2.0.0
diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
@@ -1,17 +1,12 @@
 name: test
 channels:
   - conda-forge
-  - defaults
 dependencies:
   - python
   - pip
-  - numpy
   - sphinx
+  - MDAnalysis>=2.0.0
      # Testing
   - pytest
   - pytest-cov
   - codecov
-
-    # Pip-only installs
-  - pip:
-    - MDAnalysis>=2.0.0
diff --git a/devtools/conda-envs/test_min.yaml b/devtools/conda-envs/test_min.yaml
@@ -1,17 +1,13 @@
 name: test
 channels:
   - conda-forge
-  - defaults
 dependencies:
   - python
   - pip
-  - numpy==1.20.0
+  - numpy==1.21.0
+  - MDAnalysis==2.0.0
   - sphinx
      # Testing
   - pytest
   - pytest-cov
   - codecov
-
-    # Pip-only installs
-  - pip:
-    - MDAnalysis==2.0.0
diff --git a/pyproject.toml b/pyproject.toml
@@ -21,9 +21,9 @@ keywords = [
     "trajectory-analysis",
 ]
 dependencies = [
-    'numpy>=1.20.0',
+    'numpy>=1.21.0',
     'mdanalysis>=2.0.0'
-    ]
+]
 
 classifiers = [
         'Development Status :: 5 - Production/Stable',
