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Move methods out from trjconv
2019-07-17
Paul Bauer
Move methods out from trjconv
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2019-07-03
Mark Abraham
Reorder options
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2019-06-28
Christian Blau
Add class to look up density fitting amplitudes
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2019-06-20
Christian Blau
Add coordinate scaling class and extend TranslateAndScale
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2019-06-20
Christian Blau
Allow non-uniform Gaussians
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2019-06-18
Paul Bauer
Extend ISerializer functionality
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2019-05-08
Mark Abraham
Provide hook for forks of GROMACS to describe themselves
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2019-04-22
Christian Blau
Three dimensional gauss transform
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2019-04-22
Christian Blau
One dimensional Gaussian function on lattice.
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2019-03-25
Mark Abraham
Support ArrayRef of EnumerationArray
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2019-03-25
M. Eric Irrgang
Remove uses of std::iterator mix-in.
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2019-03-22
Paul Bauer
Add simple tests for symbol table
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2019-03-20
Paul Bauer
Add simple test to preprocess bond atom type
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2019-03-20
Paul Bauer
Add test for string comparison
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2019-03-19
Mark Abraham
Add support for serializing 32-bit integers
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2019-03-19
Christian Blau
densityfitting - density file format (mrc) header.
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2019-03-19
Paul Bauer
Fix case insensitive string comparison
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2019-03-19
Mark Abraham
Fix clang warning
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2019-03-19
Mark Abraham
Update ElectricField module
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2019-03-13
Paul Bauer
Add tests for preprocess atom types
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2019-03-13
Paul Bauer
Refactor t_param to InteractionType
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2019-03-08
Paul Bauer
Refactor preprocessing atom types.
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2019-03-07
Mark Abraham
New tests for pdb2gmx and editconf
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2019-02-27
Mark Abraham
Keep niche CMake variables as advanced
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2019-02-25
Mark Abraham
Move code out of sim_util.cpp
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2019-02-15
Paul Bauer
Fix memory leaks in editconf
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2019-02-14
Mark Abraham
Fix use of selections referring to index groups
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2019-02-14
Mark Abraham
Revert changes to implementation of insert-molecules...
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2019-02-13
Paul Bauer
Refactor rtp renaming
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2019-02-13
Mark Abraham
Make EnergyOutput wrapper class
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2019-02-08
Mark Abraham
Remove copy_energy from energy-writing steps
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2019-02-07
Roland Schulz
Add ssize and remove static_casts
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2019-01-25
Mark Abraham
Unify regex implementation
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2019-01-24
Christian Blau
Remove extra semicolons causing clang warnings.
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2019-01-18
Kevin Boyd
Add tests for gmx mindist
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2018-12-20
David van der Spoel
Removed t_topology from gmx msd
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2018-12-12
Szilárd Páll
Improve DLB report/note
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2018-12-10
Paul Bauer
Use more const references in topology code
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2018-12-06
boristim
Updates to do_dssp
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2018-10-03
Mark Abraham
Basic modernization of md5 handling
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2018-08-30
Christian Blau
Convert essential dynamics C-structs to C++ pt1.
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2018-08-20
Berk Hess
Make gmx_ga2la_t a proper class
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2018-08-17
Berk Hess
Make pull pbc atom use LocalAtomSet
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2018-08-14
Roland Schulz
Remove BasicVector.as_vec
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2018-08-10
Kevin Boyd
Added physical validation document to the dev manual.
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2018-08-09
Christian Blau
Remove Debug Helpers from Essential Dynamics code.
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2018-08-08
Christian Blau
Essential dynamics functions use const-ref for input...
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2018-08-08
Christian Blau
Split essential dynamics eigenvector reading.
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2018-08-08
Christian Blau
Make essential dynamics a C++ type.
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