Merge pull request #14 from openkim/devel

Update version to be compatible with kim-api 2.3.0

.github/workflows/pythonpublish.yml

@@ -17,7 +17,7 @@ jobs:
     - name: Install kim-api
       run: |
         export KIMPY_DIR=${PWD}
-        export KIM_API_VERSION="2.2.1"
+        export KIM_API_VERSION="2.3.0"
         cd $KIMPY_DIR && cd ..
         wget http://s3.openkim.org/kim-api/kim-api-$KIM_API_VERSION.txz
         tar Jxvf kim-api-$KIM_API_VERSION.txz

.github/workflows/testing.yml

@@ -18,7 +18,7 @@ jobs:
     - name: Install kim-api
       run: |
         export KIMPY_DIR=${PWD}
-        export KIM_API_VERSION="2.2.1"
+        export KIM_API_VERSION="2.3.0"
         cd $KIMPY_DIR && cd ..
         wget http://s3.openkim.org/kim-api/kim-api-$KIM_API_VERSION.txz
         tar Jxvf kim-api-$KIM_API_VERSION.txz
@@ -80,7 +80,7 @@ jobs:
     - name: Install kim-api
       run: |
         export KIMPY_DIR=${PWD}
-        export KIM_API_VERSION="2.2.1"
+        export KIM_API_VERSION="2.3.0"
         cd $KIMPY_DIR && cd ..
         mkdir -p KIM_API && cd KIM_API
         export KIM_API_DIR=$PWD
@@ -157,7 +157,7 @@ jobs:
     - name: Install KIM-API
       run: |
         export KIMPY_DIR=${PWD}
-        export KIM_API_VERSION="2.2.1"
+        export KIM_API_VERSION="2.3.0"
         cd $KIMPY_DIR && cd ..
         wget http://s3.openkim.org/kim-api/kim-api-$KIM_API_VERSION.txz
         tar Jxvf kim-api-$KIM_API_VERSION.txz

.travis.yml

@@ -48,7 +48,7 @@ jobs:
 before_install:
   # environment variable
   - export KIMPY_DIR=$PWD ;
-  - export KIM_API_VERSION="2.2.1"
+  - export KIM_API_VERSION="2.3.0"
 
   - if [ "$TRAVIS_OS_NAME" = "osx" ]; then 
       python3 --version ;

CHANGELOG.txt

@@ -2,23 +2,39 @@
 Change Log
 ==========
 
+v2.0.1 (2022/08/18)
+===================
+
+- Include generated binding and testing file in the repo, instead of generating
+  them in the setup.py file. This means each time we modify the source template
+  file, we need to run `$ python scripts/generate_all.py` manually
+- Drop python3.6 support
+- Update to be compatible with kim-api-2.3.0
+
+
 v2.0.0 (2021/04/26)
 ===================
 
 This release is not backward compatible.
 
-- remove the manual memory management. There is no need to destroy the KIM-API objects in Python explicitly. By using smart pointers with custom deleters, Python controls the ownership of newly created objects, and the garbage collector module is tracking their status.
-- the interface is updated, and no error message returns from the KIM-API to the users. It throws a RuntimeError exception with a print indicating what went wrong in case of an error.
-- input and return arguments are now in lower case.
-- methods are provided with a docstring explaining the purpose.
-- NeighList module is updated. One uses NeighList() class to create an instance of the NeighList object and calls its methods.
-- find example usage at kimpy/examples/
+- Remove the manual memory management. There is no need to destroy the KIM-API
+  objects in Python explicitly. By using smart pointers with custom deleters,
+  Python controls the ownership of newly created objects, and the garbage
+  collector module is tracking their status.
+- The interface is updated, and no error message returns from the KIM-API to the
+  users. It throws a RuntimeError exception with a print indicating what went
+  wrong in case of an error.
+- Input and return arguments are now in lower case.
+- Methods are provided with a docstring explaining the purpose.
+- NeighList module is updated. One uses NeighList() class to create an instance
+  of the NeighList object and calls its methods.
+- Find example usage at kimpy/examples/
 
 
 v0.3.3 (2019/10/28)
 ==================
 
-- update setup.py to not explicitly use `pip` and `python`
+- Update setup.py to not explicitly use `pip` and `python`
 
-- remove pybind11==2.2.3 version dependence, since the `get_include()` of
+- Remove pybind11==2.2.3 version dependence, since the `get_include()` of
   pybind11 is fixed

api_compatibility.py

@@ -174,7 +174,7 @@ def check_kim_api_compatibility(kimpy_version, kim_api_version):
             msg3 += "latest kimpy, which is not compatible "
             msg3 += "with this\n      KIM-API version "
             msg3 += '"{}" yet. Please contact\n      '.format(kim_api_version)
-            msg3 += "Mingjian Wen (wenxx151@umn.edu)  or\n      "
+            msg3 += "Mingjian Wen (wenxx151@gmail.com)  or\n      "
             msg3 += "raise an issue on github so we update the kimpy.\n"
         else:
             compatible_kimpy = suggest_kimpy(kim_api_version, compatible_table)
@@ -190,5 +190,5 @@ def check_kim_api_compatibility(kimpy_version, kim_api_version):
 
 
 if __name__ == "__main__":
-    kim_api_compatibility = check_kim_api_compatibility("0.2.3", "2.0.1")
+    kim_api_compatibility = check_kim_api_compatibility("2.0.1", "2.3.0")
     print(kim_api_compatibility)

api_compatibility.txt

@@ -1,7 +1,7 @@
 #
 # To update kimpy version (in kimpy/__init__.py) and kim-api version (in .travis.yml),
 # append to this table and then run:
-# $ python scripts/update_version.py
+# $ python utils/update_version.py
 #
 
 # kimpy-version  target-api-version  backward-compatible-api-version
@@ -20,3 +20,4 @@
   0.3.4          2.2.0               2.2.0
   1.0.0          2.2.1               2.2.0
   2.0.0          2.2.1               2.2.1
+  2.0.1          2.3.0               2.2.1

kimpy/__init__.py

@@ -1,4 +1,4 @@
-__version__ = "2.0.0"
+__version__ = "2.0.1"
 
 # import all modules
 from . import model

utils/update_version.py

@@ -58,7 +58,7 @@ def update_version(version, path, key, in_quotes=False, extra_space=False):
     path = os.path.join(kimpy_dir, ".travis.yml")
     update_version(api_v, path, "export KIM_API_VERSION", in_quotes=True)
 
-    path = os.path.join(kimpy_dir, ".github/workflows/pythonpackage.yml")
+    path = os.path.join(kimpy_dir, ".github/workflows/testing.yml")
     update_version(api_v, path, "export KIM_API_VERSION", in_quotes=True)
     path = os.path.join(kimpy_dir, ".github/workflows/pythonpublish.yml")
     update_version(api_v, path, "export KIM_API_VERSION", in_quotes=True)