From 514472c3f299ff91125210148503e4ac27c157ad Mon Sep 17 00:00:00 2001
From: Irfan Alibay <IAlibay@users.noreply.github.com>
Date: Tue, 19 Sep 2023 11:27:05 +0100
Subject: [PATCH] pin pandas<2.1 and add cron trigger to CI (#92)

* Update CI.yaml

* Update pyproject.toml

* Update test_env.yaml

* pin pandas<2.1 in requirements.txt

* update docs

* add python to build tools

* fix readthedocs?

* try building RTD with mambaforge

following https://docs.readthedocs.io/en/stable/config-file/v2.html#conda

* Update requirements.yaml

---------

Co-authored-by: Oliver Beckstein <orbeckst@gmail.com>
Co-authored-by: orioncohen <orion@lbl.gov>
---
 .github/workflows/CI.yaml         |  5 ++++-
 devtools/conda-envs/test_env.yaml |  4 ++--
 docs/requirements.yaml            |  1 +
 pyproject.toml                    |  2 +-
 readthedocs.yml                   | 12 ++++--------
 requirements.txt                  |  4 ++--
 6 files changed, 14 insertions(+), 14 deletions(-)

diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml
index 338e0b24..3994d822 100644
--- a/.github/workflows/CI.yaml
+++ b/.github/workflows/CI.yaml
@@ -10,6 +10,9 @@ on:
   pull_request:
     branches:
       - "main"
+  schedule:
+    # Midnight Tuesdays and Fridays
+    - cron: "0 0 * * 2,5"
 
 concurrency:
   # Probably overly cautious group naming.
@@ -98,4 +101,4 @@ jobs:
 
     - name: Run tests
       run: |
-        pytest -v --color=yes solvation_analysis/tests/
\ No newline at end of file
+        pytest -v --color=yes solvation_analysis/tests/
diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
index 0a556860..3c540b40 100644
--- a/devtools/conda-envs/test_env.yaml
+++ b/devtools/conda-envs/test_env.yaml
@@ -8,11 +8,11 @@ dependencies:
   - MDAnalysis>=2.0.0
   - scipy
   - numpy
-  - pandas
+  - pandas<2.1
   - matplotlib
   - statsmodels
   - pytest
   - pytest-cov
   - codecov
   - rdkit
-  - plotly
\ No newline at end of file
+  - plotly
diff --git a/docs/requirements.yaml b/docs/requirements.yaml
index f6113577..6f792ea0 100644
--- a/docs/requirements.yaml
+++ b/docs/requirements.yaml
@@ -12,6 +12,7 @@ dependencies:
   - nglview
   - nbsphinx
   - ipython
+  - plotly
 
 
     # Pip-only installs
diff --git a/pyproject.toml b/pyproject.toml
index 6ce3c89b..902d8654 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -29,7 +29,7 @@ keywords = [
 
 dependencies = [
     'numpy>=1.20.0',
-    'pandas',
+    'pandas<2.1',
     'mdanalysis>=2.0.0',
     'pytest',
     'matplotlib',
diff --git a/readthedocs.yml b/readthedocs.yml
index 69d6db5b..05b99926 100644
--- a/readthedocs.yml
+++ b/readthedocs.yml
@@ -3,13 +3,9 @@
 version: 2
 
 build:
-  image: latest
-
-python:
-  version: 3.8
-  install:
-    - method: pip
-      path: .
+  os: ubuntu-22.04
+  tools:
+    python: "mambaforge-22.9"
 
 conda:
-  environment: docs/requirements.yaml
\ No newline at end of file
+  environment: docs/requirements.yaml
diff --git a/requirements.txt b/requirements.txt
index 78e90641..75849100 100644
--- a/requirements.txt
+++ b/requirements.txt
@@ -1,6 +1,6 @@
 setuptools
 numpy>=1.20.0
-pandas
+pandas<2.1
 mdanalysis>=2.0.0
 pytest
 pathlib
@@ -8,4 +8,4 @@ matplotlib
 scipy
 statsmodels
 plotly
-rdkit
\ No newline at end of file
+rdkit