Prepare release for v0.3.3

devtool/release_new_version.md

@@ -1,13 +1,13 @@
-# Steps to release a new version 
+# Steps to release a new version
 
-- Change the version by modifying `major`, `minor` and `patch` in `./update_version.py` 
+- Change the version by modifying `major`, `minor` and `patch` in `./update_version.py`
   and then `$ python update_version.py`
 - Format code `$ python format_sources.py`
-- Update docs at `kliff/docs/source` as necessary 
 - Update `kliff/docs/source/changelog.rst`
+- Update docs at `kliff/docs/source` as necessary
 - Generate docs by running `$ make html` in the `kliff/docs` directory
-- Commit and merge it to the `docs` branch. [ReadTheDocs](https://readthedocs.org) 
+- Commit and merge it to the `docs` branch. [ReadTheDocs](https://readthedocs.org)
   is set up to watch this branch and will automatically generate the docs.)
 - Go to GitHub and release a new version by tagging it with `v<major><minor><patch>`.
-  The GitHub actions at `kliff/.github/workflows/pythonpublish.yml` will then 
-  automatically publish it to PyPI
+  The GitHub actions at `kliff/.github/workflows/pythonpublish.yml` will then
+  automatically publish it to PyPI

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 = 3
-    patch = 2
+    patch = 3
 
     mmp = f"{major}.{minor}.{patch}"
     mm = f"{major}.{minor}"

docs/source/changelog.rst

@@ -4,6 +4,14 @@
 Change Log
 ==========
 
+v0.3.3 (2022/03/25)
+
+Fixed
+-----
+- Fix neighlist (even after v0.3.2, the problem can still happen). Now neighlist is the
+  same as kimpy
+
+
 v0.3.2 (2022/03/01)
 ===================
 
@@ -15,6 +23,7 @@ Fixed
 -----
 - Fix neighbor list segfault due to numerical error for 1D and 2D cases
 
+
 v0.3.1 (2021/11/20)
 ===================
 

docs/source/conf.py

@@ -39,7 +39,7 @@
 # The short X.Y version
 version = "0.3"
 # The full version, including alpha/beta/rc tags
-release = "0.3.2"
+release = "0.3.3"
 
 
 # -- General configuration ---------------------------------------------------

kliff/__init__.py

@@ -1,4 +1,4 @@
-__version__ = "0.3.2"
+__version__ = "0.3.3"
 
 import warnings
 

kliff/neighbor/neighbor_list.cpp

@@ -9,8 +9,8 @@
 #include <string>
 #include <vector>
 
-// WARNING: Do not use std::numeric_limits<double>::epsilon() (or even multiply it
-// by 10) as TOL. It is too small and can cause numerical error. Believe me.
+// WARNING: Do not use std::numeric_limits<double>::epsilon() (or even multiply
+// it by 10) as TOL. It is too small and can cause numerical error. Believe me.
 #define TOL 1.0e-10