Merge pull request #144 from openkim/devel

Fix installing ptemcee

.github/workflows/testing.yml

@@ -53,6 +53,8 @@ jobs:
         run: |
           python -m pip install --upgrade pip
           python -m pip install .[test]
+          # TODO, here, we install ptemcee from Yonatan's fork. See setup.py for details.
+          python -m pip install git+https://github.com/yonatank93/ptemcee.git@enhance_v1.0.0
 
       - name: Run tests
         shell: bash -el {0}

CHANGELOG.md

@@ -1,5 +1,9 @@
 # Change Log
 
+## v0.4.2 (2023/12/17)
+
+- Fix installing ptemcee
+
 ## v0.4.2 (2023/12/16)
 
 ### Enhancements 🛠

devtool/update_version.py

@@ -31,7 +31,7 @@ def update_version(version, path, key, in_quotes=False, extra_space=False):
 if __name__ == "__main__":
     major = 0
     minor = 4
-    patch = 2
+    patch = 3
 
     mmp = f"{major}.{minor}.{patch}"
     mm = f"{major}.{minor}"

docs/source/conf.py

@@ -40,7 +40,7 @@
 # The short X.Y version
 version = "0.4"
 # The full version, including alpha/beta/rc tags
-release = "0.4.2"
+release = "0.4.3"
 
 
 # -- General configuration ---------------------------------------------------

kliff/__init__.py

@@ -1,4 +1,4 @@
-__version__ = "0.4.2"
+__version__ = "0.4.3"
 
 import warnings
 

setup.py

@@ -106,7 +106,13 @@ def get_readme():
             "pytest",
             "kimpy",
             "emcee",
-            "ptemcee @ git+https://github.com/yonatank93/ptemcee.git@enhance_v1.0.0",
+            "ptemcee",
+            # TODO: ptemcee is too old to be compatible with latest numpy, so Yonatan
+            #  forked it and fixed it (in the below link). However, the forked version
+            #  is not on PyPI, can PyPI does not accept use non PyPI package as
+            #  dependency.
+            #  Solution: create a new PyPI package for ptemcee.
+            # "ptemcee @ git+https://github.com/yonatank93/ptemcee.git@enhance_v1.0.0",
             "torch",
             "numpy",
         ],