Prepare v2.2.0 release.

.github/workflows/n2p2-ci.yaml

@@ -55,6 +55,11 @@ jobs:
 
       - name: Build documentation
         run: |
+          # Pre-build doxygen only on 4 cores (-j hangs on Github Actions).
+          cd doc/doxygen/
+          make CORES=4 doxygen
+          cd ../..
+          # Now build the rest of the documentation.
           make doc
           # Prevent GitHub Jekyll to interfere with Sphinx theme.
           touch ../doc/sphinx/html/.nojekyll

CHANGELOG.rst

@@ -3,39 +3,147 @@ Changelog
 
 All notable changes to this project will be documented in this file.
 
-[2.1.0] - 2020-12-21
---------------------
+Version 2.2.0 - 2022-05-23
+--------------------------
 
-Added
-^^^^^
+New features
+^^^^^^^^^^^^
 
-* Polynomial symmetry functions (Martin P. Bircher and Andreas Singraber).
-* Better symmetry function cache mechanism.
-* Documentation updates.
+* Normalization procedure on-the-fly via nnp-train, keyword ``normalize_data_set``.
+* New normalization scheme based on force predictions.
+* New keyword ``force_energy_ratio`` for nnp-train.
+* Additional neighbor statistics output from nnp-scaling.
+* New tool nnp-checkdw (for testing purposes).
 
+Important changes
+^^^^^^^^^^^^^^^^^
 
-[2.0.0] - 2020-10-05
---------------------
+* New CI via Github Actions.
+* Use self-compiled doxygen for API docs, use version 1.9.4.
 
-Added
-^^^^^
+Bugfixes
+^^^^^^^^
+
+* Fixed missing atomic energy offsets for LAMMPS interface.
+* Fixed NaNs from nnp-dist when running mixed data sets.
+* Fixed bugs in pynnp examples.
+
+Version 2.1.4 - 2021-05-11
+--------------------------
+
+New features
+^^^^^^^^^^^^
+
+* Changed build behavior for LAMMPS interface to conform with PR (lammps/lammps#2626)
+
+
+Version 2.1.3 - 2021-04-26
+--------------------------
+
+Bugfixes
+^^^^^^^^
+
+* Fixed bug in nnp-scaling which could cause segfaults (MPI only).
+
+
+Version 2.1.2 - 2021-04-12
+--------------------------
+
+New features
+^^^^^^^^^^^^
+
+* New tool to check numeric vs. analytic forces
+
+Bugfixes
+^^^^^^^^
+
+* Fixed critical bug for large cutoff values (large compared to lattice vectors)
+
+
+Version 2.1.1 - 2021-01-15
+--------------------------
+
+New features
+^^^^^^^^^^^^
+
+* Now compatible with latest LAMMPS stable release 29Oct2020
+* Improved EW warnings in LAMMPS
+* Citation header in screen output
+* Restructured training to prepare for multi-network HDNNPs (e.g. 4G-HDNNP)
+* New training "properties" can be added more easily now
+
+Bugfixes
+^^^^^^^^
+
+* Fixed bugs in makefiles
+* Fixed bug when creating scaling data
+
+
+Version 2.1.0 - 2020-12-21
+--------------------------
+
+New features
+^^^^^^^^^^^^
+
+* Polynomial symmetry functions (Martin P. Bircher and Andreas Singraber)
+* Better symmetry function cache mechanism
+
+Important changes
+^^^^^^^^^^^^^^^^^
+
+* Documentation updates (API docs in Sphinx via Breathe)
+
+
+Version 2.0.3 - 2020-11-30
+--------------------------
+
+New features
+^^^^^^^^^^^^
+
+* Tool nnp-scaling puts out rejected configurations into a separate file.
+
+
+Version 2.0.2 - 2020-11-25
+--------------------------
+
+Bugfixes
+^^^^^^^^
+
+* Bugfix in CabanaMD interface: SF group initialization
+
+
+Version 2.0.1 - 2020-10-05
+--------------------------
+
+Bugfixes
+^^^^^^^^
+
+* Fix bug in makefile which sometimes causes a failed build due to parallel execution
+
+
+Version 2.0.0 - 2020-10-05
+--------------------------
+
+New features
+^^^^^^^^^^^^
 
 * Training library (Multi-stream Kalman filter training).
 * Tools for HDNNP data set handling, etc.
 * Python interface (basic functionality).
 * Sphinx documentation (+ Doxygen API reference).
 * CabanaMD interface (by Saaketh Desai and Sam Reeve)
 
-Changed
-^^^^^^^
+Important changes
+^^^^^^^^^^^^^^^^^
 
 * License change from MPL 2.0 to GPL v3 or later.
 
-[1.0.0] - 2018-08-13
---------------------
 
-Added
-^^^^^
+Version 1.0.0 - 2018-08-13
+--------------------------
+
+New features
+^^^^^^^^^^^^
 
 * Core library (NN, symmetry functions, ...).
 * LAMMPS interface.

src/doc/doxygen/makefile

@@ -17,7 +17,7 @@ doxygen:
 	mkdir build && \
 	cd build && \
 	cmake -G "Unix Makefiles" -DCMAKE_BUILD_TYPE=Release .. && \
-	$(MAKE) -j4 && \
+	$(MAKE) -j $(CORES) && \
 	cp bin/doxygen ../..
 
 clean-doxygen:

src/doc/sphinx/source/conf.py

@@ -111,7 +111,7 @@
 
 # General information about the project.
 project = u'n2p2 - A neural network potential package'
-copyright = u'2021, Andreas Singraber'
+copyright = u'2022, Andreas Singraber'
 author = u'Andreas Singraber'
 
 # The version info for the project you're documenting, acts as replacement for