Improved usability of grompp by rejecting more invalid input
authorMark Abraham <mark.j.abraham@gmail.com>
Mon, 26 Aug 2019 08:59:22 +0000 (10:59 +0200)
committerPaul Bauer <paul.bauer.q@gmail.com>
Wed, 28 Aug 2019 08:33:11 +0000 (10:33 +0200)
commit2b29c886c369e9627c7c9c31b5e01a7772cb8f29
tree744f01ba691b8fd2712f5060f0b9a85a18af0712
parent4806f8757b68f9d4e1469d9a3b41435b3cc838d7
Improved usability of grompp by rejecting more invalid input

Improved test coverage and code documentation.

Also renamed some test cases so people understand the intent better.

Change-Id: I06f704d2d5516888ef8c84e78b68fa8c53fa7948
12 files changed:
docs/release-notes/2020/major/tools.rst
src/gromacs/fileio/readinp.cpp
src/gromacs/gmxpreprocess/tests/readir.cpp
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment.xml [moved from src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_DefineHandlesAssignmentOnRhs.xml with 100% similarity]
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricField.xml [moved from src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_ProducesOutputFromElectricField.xml with 100% similarity]
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldOscillating.xml [moved from src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_ProducesOutputFromElectricFieldOscillating.xml with 100% similarity]
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldPulsed.xml [moved from src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_ProducesOutputFromElectricFieldPulsed.xml with 100% similarity]
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsEmptyLines.xml [moved from src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_EmptyInputWorks.xml with 100% similarity]
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsImplicitSolventNo.xml [moved from src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_ImplicitSolventNoWorks.xml with 100% similarity]
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsKeyWithoutValue.xml [moved from src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_UserErrorsSilentlyTolerated.xml with 100% similarity]
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsMimic.xml [moved from src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesMimic.xml with 100% similarity]
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml