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Remove mdatoms from expanded
2021-05-03
ejjordan
Remove mdatoms from expanded
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2021-04-27
ejjordan
Remove leftover function declaration from nbnxm atomdata
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2021-04-27
ejjordan
Increase const correctness of t_mdatoms use in md.cpp
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2021-04-26
ejjordan
Apply clang-tidy11 to correlationfunctions
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2021-04-26
ejjordan
Apply clang-tidy11 to simd
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2021-04-26
ejjordan
Apply clang-tidy11 to random
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2021-04-26
ejjordan
Apply clang-tidy11 to commandline
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2021-04-21
ejjordan
Finish removing t_mdatoms from update module
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2021-04-21
ejjordan
Use index instead of pointer in t_mde_delta_h_coll
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2021-04-20
ejjordan
clang-tidy-11 fixes mdrun tests
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2021-04-20
ejjordan
clang-tidy-11 fixes for listed_forces
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2021-04-20
ejjordan
Apply clang-tidy11 to gmxana files with no dependencies
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2021-04-19
ejjordan
clang-tidy-11 fixes for options
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2021-04-19
ejjordan
clang-tidy-11 fixes for hardware
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2021-04-19
ejjordan
clang-tidy-11 fixes for analysisdata
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2021-04-12
ejjordan
Constructor for gmx_ekindata_t
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2021-04-10
ejjordan
Minor forcerec cleanup
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2021-04-02
ejjordan
Move domdec/partition into gmx namespace; minor cleanup
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2021-03-31
ejjordan
Fix doxygen for updateMDLeapfrogGeneral
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2021-03-25
ejjordan
ArrayRef and const ref in gmx_nb_free_energy_kernel
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2021-03-25
ejjordan
Fix some doxygen errors
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2021-03-24
ejjordan
Remove nb_kernel_data_t
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2021-03-24
ejjordan
Remove unneeded members from nb_kernel_data_t
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2021-03-23
ejjordan
Forward declare ArrayRef more and inlcude basedefinitions...
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2021-03-23
ejjordan
More const ref in shellfc
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2021-03-22
ejjordan
Use ArrayRef in do_ewald
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2021-03-19
ejjordan
Use ArrayRef in gmx_pme_send_parameters
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2021-03-19
ejjordan
Use const refs in atoms2md signature
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2021-03-17
ejjordan
Use ArrayRef<const real> in gmx_pme_do
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2021-03-09
ejjordan
Move radian-angle conversions to math/utility
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2021-03-08
ejjordan
Remove includes from math/utilities that are not needed...
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2021-02-22
ejjordan
remove InteractionLocality from PairListSet constructor
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2021-02-19
ejjordan
Pass restraint data structures to bonded functions
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2021-02-18
ejjordan
Fix includes and forward declarations of domdec in...
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2021-02-18
ejjordan
Use array in gmx_domdec_zones_t
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2021-02-17
ejjordan
Remove dead function declarations from forcerec
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2021-02-17
ejjordan
More const in edsam functions
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2021-02-17
ejjordan
Use const ref to mtop in init_forcerec
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2021-01-26
ejjordan
Add necessary dependence of sample test on check-nblib
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2021-01-25
ejjordan
Rename DefaultAngle to HarmonicAngleType in nblib listed...
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2020-11-02
ejjordan
Update to nblib non-bonded backend
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2020-09-29
ejjordan
Fail gracefully when nblib cannot be built
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2020-09-11
ejjordan
Move src/api cmake logic into src/api cmake file
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2020-06-26
ejjordan
Increase BD ulp tolerance to avoid spurious test failures
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2020-06-26
ejjordan
Completely encapsulate membed logic in MembedHolder
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2020-06-26
ejjordan
Add MembedHolder for SimulatorBuilder.
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2020-04-30
ejjordan
Add EOF newlines to eliminate compiler warnings
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2020-04-30
ejjordan
Remove cmake logic that is outdated by requiring cmake...
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2020-04-28
ejjordan
Address review comments
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2020-04-28
ejjordan
Simplify calc_listed signature
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2020-04-28
ejjordan
Fix issues with check-source
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2020-02-23
ejjordan
Use more forward declarations to removed header dependencies
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2019-12-19
ejjordan
Change some domdec data members to RVec or IVec
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