Add gmxapi::Workflow.
authorM. Eric Irrgang <ericirrgang@gmail.com>
Tue, 2 Oct 2018 17:14:37 +0000 (20:14 +0300)
committerM. Eric Irrgang <ericirrgang@gmail.com>
Thu, 11 Oct 2018 10:23:11 +0000 (13:23 +0300)
commit5327f266abc81d5bf4e1de7594f9f15b85173223
treed14a6de88f1041e59aa98738dca2768cd1765858
parent1b34724f94222ace068995fc7bdcd162b26f890d
Add gmxapi::Workflow.

Hold a description of simulation work to be performed. Work description
is a dependency graph that allows a Context implementation to configure
and launch an API Session to satisfy data flow constraints. Initial
implementation just provides command-line type input for mdrun in the
form of a TPR filename. A more complete implementation would look more
like the "work specification" described in
https://doi.org/10.1093/bioinformatics/bty484

For more discussion on a full implementation, refer to
https://github.com/kassonlab/gmxapi/issues?q=milestone%3Agmxapi_workspec_0_2+

Refs #2585

Change-Id: I2c9bb99d88a11893201489757453ef25bc35a52
22 files changed:
src/api/cpp/CMakeLists.txt
src/api/cpp/context-impl.h
src/api/cpp/context.cpp
src/api/cpp/include/CMakeLists.txt
src/api/cpp/include/gmxapi/context.h
src/api/cpp/include/gmxapi/session.h
src/api/cpp/session.cpp
src/api/cpp/system-impl.h
src/api/cpp/system.cpp
src/api/cpp/tests/CMakeLists.txt
src/api/cpp/testsupport/CMakeLists.txt [new file with mode: 0644]
src/api/cpp/testsupport/data/spc-and-methanol.gro [moved from src/api/cpp/tests/data/spc-and-methanol.gro with 100% similarity]
src/api/cpp/testsupport/data/spc-and-methanol.mdp [moved from src/api/cpp/tests/data/spc-and-methanol.mdp with 100% similarity]
src/api/cpp/testsupport/data/spc-and-methanol.ndx [moved from src/api/cpp/tests/data/spc-and-methanol.ndx with 100% similarity]
src/api/cpp/testsupport/data/spc-and-methanol.top [moved from src/api/cpp/tests/data/spc-and-methanol.top with 100% similarity]
src/api/cpp/testsupport/testingconfiguration.h [moved from src/api/cpp/tests/testingconfiguration.h with 100% similarity]
src/api/cpp/testsupport/testingconfiguration.in.cpp [moved from src/api/cpp/tests/testingconfiguration.in.cpp with 100% similarity]
src/api/cpp/workflow-impl.h [new file with mode: 0644]
src/api/cpp/workflow.cpp [new file with mode: 0644]
src/api/cpp/workflow.h [new file with mode: 0644]
src/api/cpp/workflow/tests/CMakeLists.txt [new file with mode: 0644]
src/api/cpp/workflow/tests/workflow.cpp [new file with mode: 0644]