Update gmxapi version details.

The bump from gmxapi 0.1 to 0.2 was overlooked for the C++ API.

Currently, the Python bindings require C++ API version 0.2,
but this requirement can probably be relaxed before the final version
of the 0.2 Python package.

diff --git a/api/gmxapi/CMakeLists.txt b/api/gmxapi/CMakeLists.txt
index a72b7f89965dbfb075115cbcad0e7fae147998be..81823a89c1c6ebd13e345af0ee8b0b17d581777c 100644 (file)
--- a/api/gmxapi/CMakeLists.txt
+++ b/api/gmxapi/CMakeLists.txt
@@ -50,7 +50,7 @@
 # be tagged. Official GROMACS releases should be mappable to a distinct gmxapi
 # release string. For roadmap details, see https://gitlab.com/gromacs/gromacs/-/issues/2585
 set(GMXAPI_MAJOR 0)
-set(GMXAPI_MINOR 1)
+set(GMXAPI_MINOR 2)
 set(GMXAPI_PATCH 0)
 set(GMXAPI_RELEASE ${GMXAPI_MAJOR}.${GMXAPI_MINOR}.${GMXAPI_PATCH})
 

diff --git a/python_packaging/src/CMakeLists.txt b/python_packaging/src/CMakeLists.txt
index a0e04c002d5ee1eb06a4094a08254355768bcd1a..b93d8cd37b0db80829174b2abd4b1ec152b545d5 100644 (file)
--- a/python_packaging/src/CMakeLists.txt
+++ b/python_packaging/src/CMakeLists.txt
@@ -52,7 +52,10 @@ set(CMAKE_OSX_ARCHITECTURES x86_64 CACHE STRING
     "OS X should build Python package for 64-bit architecture"
     FORCE)
 
-project(gmxapi VERSION 0.1.0)
+# Note that this is the gmxapi._gmxapi Python bindings package version,
+# not the C++ API version. It is not essential that it match the pure Python
+# package version, but is likely to do so.
+project(gmxapi VERSION 0.2.0)
 
 # Check if Python package is being built directly or via add_subdirectory
 set(GMXAPI_MASTER_PROJECT OFF)
@@ -73,7 +76,8 @@ if(POLICY CMP0074) #3.12
 endif()
 
 if(GMXAPI_MASTER_PROJECT)
-    find_package(gmxapi 0.0.8 REQUIRED
+    # TODO: Retain compatibility with libgmxapi 0.1 and back down the requirement.
+    find_package(gmxapi 0.2.0 REQUIRED
                  HINTS "$ENV{GROMACS_DIR}"
                  )
 endif()
@@ -147,6 +151,7 @@ set_target_properties(_gmxapi PROPERTIES
                       LIBRARY_OUTPUT_DIRECTORY ${GMXAPI_PYTHON_STAGING_DIR}/gmxapi)
 
 if(GMXAPI_MASTER_PROJECT)
+    # TODO: This requirement is probably overly restrictive.
     find_package(GROMACS 2021 REQUIRED
                  HINTS "$ENV{GROMACS_DIR}"
                  )

diff --git a/python_packaging/src/setup.py b/python_packaging/src/setup.py
index 60002a49aa7b87eefe3541bde9594a4f71c914b8..ff010604193ddac5b9e75d6f3e0dd1840e047bbf 100644 (file)
--- a/python_packaging/src/setup.py
+++ b/python_packaging/src/setup.py
@@ -154,7 +154,7 @@ cmake_args = [cmake_platform_hints, cmake_gmxapi_hint]
 setup(
     name='gmxapi',
 
-    # TODO: single-source version information (currently repeated in gmxapi/version.py)
+    # TODO: single-source version information (currently repeated in gmxapi/version.py and CMakeLists.txt)
     version='0.2.0b1',
     python_requires='>=3.6',
     install_requires=['networkx>=2.0',