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Merge release-2021 into master
2021-10-05
Dmitry Morozov
QMMM description and release notes update
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2021-09-29
Dmitry Morozov
Activate QMMM MDModule
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2021-09-28
Dmitry Morozov
Implementation of QMMM, QMMMSimulationParameterSetup...
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2021-09-24
Dmitry Morozov
Added QMMMOptions class for managing mdp and KVT I/O
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2021-09-23
Dmitry Morozov
Added QMMMForceProvider class for QMMM MdModule
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2021-09-14
Dmitry Morozov
Added class for making QMMM-related topology modifications
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2021-09-13
Dmitry Morozov
Added CP2K related options to CMake files
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2021-08-26
Dmitry Morozov
Added toUpperCase and toLowerCase transformations of...
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2021-08-13
Dmitry Morozov
Fix MSVC error in toppush.cpp
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2021-08-12
Dmitry Morozov
Added class for generating standard CP2K input
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2021-06-29
Dmitry Morozov
Fix leak in copy_t_atoms
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2021-06-07
Dmitry Morozov
Added EnergyOutputRequestChecker notification for MDModules
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2021-06-03
Dmitry Morozov
Added QM input file name as command-line parameter...
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2021-06-02
Dmitry Morozov
Add notifications for MDModules that will be used in...
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2021-05-26
Dmitry Morozov
Moved PME-only ranks check to domain decomposition...
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2021-04-10
Dmitry Morozov
Fix several errors when compiling with MSVC
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2021-01-29
Dmitry Morozov
Added functionality that allows MdModules to disable...
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