[pre-release] upgrade versions and produce wheels for CPython 3.10

CMakeLists.txt

@@ -4,7 +4,7 @@ cmake_minimum_required(VERSION 3.16)
 
 # Initialize the CMake project.
 project(Trexio
-	VERSION 2.0.0 
+	VERSION 2.1.0
 	DESCRIPTION "TREX I/O library"
 	LANGUAGES C Fortran
 	)
@@ -43,4 +43,3 @@ add_subdirectory(src)
 # Add subdirectory with unit tests.
 enable_testing()
 add_subdirectory(tests)
-

configure.ac

@@ -2,7 +2,7 @@
 # Process this file with autoconf to produce a configure script.
 
 AC_PREREQ([2.69])
-AC_INIT([trexio],[2.0.0],[https://github.com/TREX-CoE/trexio/issues])
+AC_INIT([trexio],[2.1.0],[https://github.com/TREX-CoE/trexio/issues])
 
 AC_CONFIG_SRCDIR([Makefile.in])
 AC_CONFIG_HEADERS([include/config.h])
@@ -222,4 +222,3 @@ where the optional <target> is:
   check         - run unit tests
   install       - install the library
 --------------------------------------------------"
-

docker/build_manylinux_wheels.sh

@@ -63,8 +63,10 @@ function build_wheel_for_py()
        pip install numpy==1.17.3
    elif [ ${PYVERSION} -eq 38 ]; then
        pip install numpy==1.18.3
-   else
+   elif [ ${PYVERSION} -eq 39 ]; then
        pip install numpy==1.19.3
+   else
+       pip install numpy==1.21.4
    fi
 
    # set an environment variable needed to locate numpy header files
@@ -95,8 +97,7 @@ function build_wheel_for_py()
 
 
 # build wheels for all versions of CPython in this container
-for CPYVERSION in 36 37 38 39
+for CPYVERSION in 36 37 38 39 310
 do
   build_wheel_for_py ${CPYVERSION}
 done
-

python/pyproject.toml

@@ -5,16 +5,23 @@ requires = [
     "pkgconfig",
     # Numpy requirements for different OS/architectures
     # Copied from https://github.com/scipy/scipy/blob/master/pyproject.toml (which is also licensed under BSD)
-    "numpy==1.17.3; python_version=='3.6' and (platform_machine!='arm64' or platform_system!='Darwin') and platform_machine!='aarch64'",
+    "numpy==1.17.3; python_version=='3.6'  and (platform_machine!='arm64' or platform_system!='Darwin') and platform_machine!='aarch64' and platform_python_implementation != 'PyPy'",
-    "numpy==1.17.3; python_version=='3.7' and (platform_machine!='arm64' or platform_system!='Darwin') and platform_machine!='aarch64'",
+    "numpy==1.17.3; python_version=='3.7'  and (platform_machine!='arm64' or platform_system!='Darwin') and platform_machine!='aarch64' and platform_python_implementation != 'PyPy'",
-    "numpy==1.18.3; python_version=='3.8' and (platform_machine!='arm64' or platform_system!='Darwin') and platform_machine!='aarch64'",
+    "numpy==1.18.3; python_version=='3.8'  and (platform_machine!='arm64' or platform_system!='Darwin') and platform_machine!='aarch64' and platform_python_implementation != 'PyPy'",
-    "numpy==1.19.3; python_version>='3.9' and (platform_machine!='arm64' or platform_system!='Darwin')",
+    "numpy==1.19.3; python_version=='3.9'  and (platform_machine!='arm64' or platform_system!='Darwin') and platform_python_implementation != 'PyPy'",
+    "numpy==1.21.4; python_version=='3.10' and platform_python_implementation != 'PyPy'",
     # Aarch64(Python 3.9 requirements are the same as AMD64)
     "numpy==1.19.2; python_version=='3.6' and platform_machine=='aarch64'",
     "numpy==1.19.2; python_version=='3.7' and platform_machine=='aarch64'",
     "numpy==1.19.2; python_version=='3.8' and platform_machine=='aarch64'",
     # Darwin Arm64
     "numpy>=1.20.0; python_version=='3.8' and platform_machine=='arm64' and platform_system=='Darwin'",
-    "numpy>=1.20.0; python_version=='3.9' and platform_machine=='arm64' and platform_system=='Darwin'"
+    "numpy>=1.20.0; python_version=='3.9' and platform_machine=='arm64' and platform_system=='Darwin'",
+    # For Python versions which aren't yet officially supported,
+    # we specify an unpinned NumPy which allows source distributions
+    # to be used and allows wheels to be used as soon as they
+    # become available.
+    "numpy; python_version>='3.11'",
+    "numpy; python_version>='3.8' and platform_python_implementation=='PyPy'",
 ]
 build-backend = "setuptools.build_meta"

python/pytrexio/_version.py

@@ -1 +1 @@
-__version__ = "1.0.0"
+__version__ = "1.1.0"

src/README.org

@@ -11,6 +11,7 @@
 
    - [[./tutorial_benzene.html][Tutorial]]
    - [[./trex.html][Data stored with TREXIO]]
+   - [[./examples.html][How-to guide]]
    - [[./templator_front.html][Front end API]]
    - [[./templator_hdf5.html][HDF5 back end]]
    - [[./templator_text.html][TEXT back end]]
@@ -34,4 +35,3 @@
   [[https://trex-coe.eu/sites/default/files/inline-images/euflag.jpg]] [[https://trex-coe.eu][TREX: Targeting Real Chemical Accuracy at the Exascale]] project has received funding from the European Union’s Horizon 2020 - Research and Innovation program - under grant agreement no. 952165. The content of this document does not represent the opinion of the European Union, and the European Union is not responsible for any use that might be made of such content.
 
 # -*- mode: org -*-
-