gmxapi versioning updates.

Begin development for gmxapi 0.3

diff --git a/api/gmxapi/CMakeLists.txt b/api/gmxapi/CMakeLists.txt
index 6887ac4875cc2a473310436eb1cf7f13b2e8133c..d136d315cbf65c34b6a3a1ce8707ff4cd288ed55 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 2)
+set(GMXAPI_MINOR 3)
 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 b93d8cd37b0db80829174b2abd4b1ec152b545d5..32d19be17e311699536c59ed5040147a9e76ef3d 100644 (file)
--- a/python_packaging/src/CMakeLists.txt
+++ b/python_packaging/src/CMakeLists.txt
@@ -55,7 +55,7 @@ set(CMAKE_OSX_ARCHITECTURES x86_64 CACHE STRING
 # 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)
+project(gmxapi VERSION 0.3.0)
 
 # Check if Python package is being built directly or via add_subdirectory
 set(GMXAPI_MASTER_PROJECT OFF)

diff --git a/python_packaging/src/gmxapi/version.py b/python_packaging/src/gmxapi/version.py
index 3d2465d0272dcfd6afb95d65ed7873509157e53e..f5dd6c33558b909d60cd003608ab0dd4004d9878 100644 (file)
--- a/python_packaging/src/gmxapi/version.py
+++ b/python_packaging/src/gmxapi/version.py
@@ -70,7 +70,7 @@ from .exceptions import FeatureNotAvailableError
 
 # TODO: Version management policy and procedures.
 _major = 0
-_minor = 2
+_minor = 3
 _micro = 0
 _suffix = 'b1'
 

diff --git a/python_packaging/src/setup.py b/python_packaging/src/setup.py
index ff010604193ddac5b9e75d6f3e0dd1840e047bbf..612f5d8c16970b59fca71e366248a5b1d9b6ceb3 100644 (file)
--- a/python_packaging/src/setup.py
+++ b/python_packaging/src/setup.py
@@ -155,7 +155,7 @@ setup(
     name='gmxapi',
 
     # TODO: single-source version information (currently repeated in gmxapi/version.py and CMakeLists.txt)
-    version='0.2.0b1',
+    version='0.3.0a1',
     python_requires='>=3.6',
     install_requires=['networkx>=2.0',
                       'numpy>=1'],

diff --git a/python_packaging/src/test/conftest.py b/python_packaging/src/test/conftest.py
index aa9d69a2b0ecfd277c288873b86fd667f735447f..15ca729861d833f02d66da6fe98471756a40843b 100644 (file)
--- a/python_packaging/src/test/conftest.py
+++ b/python_packaging/src/test/conftest.py
@@ -130,6 +130,7 @@ def spc_water_box(gmxcli, remove_tempdir):
                                            output_files={'-o': tprfile})
         tprfilename = grompp.output.file['-o'].result()
         if grompp.output.returncode.result() != 0:
+            # TODO: update for #3549
             logging.debug(grompp.output.erroroutput.result())
             raise RuntimeError('grompp failed in spc_water_box testing fixture.')
 

diff --git a/python_packaging/src/test/test_commandline.py b/python_packaging/src/test/test_commandline.py
index 9aa5dbd4b4eb8d08d318596f18092c7262597892..94956b7704e1cb33ed39c6abbd2e67a4a54312a3 100644 (file)
--- a/python_packaging/src/test/test_commandline.py
+++ b/python_packaging/src/test/test_commandline.py
@@ -134,7 +134,7 @@ class CommandLineOperationSimpleTestCase(unittest.TestCase):
         assert operation.output.returncode.result() == 1
 
     def test_echo(self):
-        # TODO: (FR5+) do we want to pipeline or checkpoint stdout somehow?
+        # TODO: (#3549) Check stdout, stderr.
         operation = commandline.commandline_operation(executable='echo',
                                                       arguments=['hi there'])
         assert operation.output.returncode.result() == 0