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Use index instead of pointer in t_mde_delta_h_coll
2021-04-21
ejjordan
Use index instead of pointer in t_mde_delta_h_coll
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2021-04-21
Joe Jordan
Rename some enum names in ModuleMultiThread
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2021-04-20
Joe Jordan
clang-tidy-11 fixes for topology, gpu_utils, and selection
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2021-04-20
Joe Jordan
Use enum class for gmx_omp_nthreads
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2021-04-20
Joe Jordan
clang-tidy-11 fixes for utils
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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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2021-04-14
Joe Jordan
Pass forcerec arguments instead of forcerec to gmx_nb_free_e...
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2021-04-13
Joe Jordan
Use array for term and foreign_term in gmx_enerdata_t
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2021-04-12
Joe Jordan
Pass cFREEZE and cTC to update after DD partitioning
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2021-04-12
Joe Jordan
Expose init_interaction_const and move to correct header...
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2021-04-12
Joe Jordan
Replace defines with constexpr in ishift
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2021-04-12
ejjordan
Constructor for gmx_ekindata_t
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2021-04-12
Joe Jordan
Add a fourth coordinate to virial tests
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2021-04-11
Joe Jordan
Pass ref_t to initialize_lambdas
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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
Joe Jordan
ArrayRefs and const refs in global_stat
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2021-03-31
ejjordan
Fix doxygen for updateMDLeapfrogGeneral
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2021-03-31
Joe Jordan
Use more ArrayRefs in signatures of update impl class
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2021-03-29
Joe Jordan
Add tests for calcvir
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2021-03-29
Joe Jordan
Move nsgrid header/source from mdlib to domdec
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2021-03-26
Joe Jordan
Use ArrayRefs instead of mdatoms in gmx_nb_free_energy_kerne...
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2021-03-25
Joe Jordan
Use more vectors for EnergyOutput private members
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2021-03-25
Joe Jordan
Constructor for t_tabledata
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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
Joe Jordan
Use ArrayRef in special forces
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2021-03-25
ejjordan
Fix some doxygen errors
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2021-03-25
Joe Jordan
Use ArrayRef in signatures of constraints and some...
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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
Joe Jordan
Modernize t_nrnb
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2021-03-23
Joe Jordan
Use ArrayRef in calc_mu
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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
Joe Jordan
Use more arrayref in listed forces sigatures
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2021-03-19
Joe Jordan
Use ArrayRef in ewald_LRcorrection
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2021-03-19
Joe Jordan
Make non bonded energy terms enum class
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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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2021-03-16
Joe Jordan
Use RVec and std::array in gmx_domdec_comm_t
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2021-03-16
Joe Jordan
Remove conditional assignemnt of cell sizes from domdec...
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2021-03-10
Joe Jordan
Remove param fillLocal, which was always false, from...
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2021-03-09
ejjordan
Move radian-angle conversions to math/utility
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2021-03-09
Joe Jordan
Use constexpr for physical constants and move them...
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2021-03-08
ejjordan
Remove includes from math/utilities that are not needed...
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2021-03-01
Joe Jordan
Use const ref for mtop and inputrec in EnergyOutput...
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2021-02-28
Joe Jordan
Use more const ref in domdec API
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2021-02-26
Joe Jordan
Only use const ref for mtop and inputrec in domdec
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2021-02-23
Joe Jordan
Use verbose names in init_forcerec
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2021-02-22
Joe Jordan
Hold unique_ptr to gmx_ewald_tab_t in forcerec
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2021-02-22
Joe Jordan
Hold unique_ptr for interaction_const in forcerec
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2021-02-22
ejjordan
remove InteractionLocality from PairListSet constructor
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2021-02-20
Joe Jordan
Remove unsed structs from nblist and use vector in...
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2021-02-19
Joe Jordan
Revome unused code from nsgrid
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2021-02-19
Joe Jordan
Use const refs in init_nb_verlet
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2021-02-19
ejjordan
Pass restraint data structures to bonded functions
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2021-02-19
Joe Jordan
Rename and add doxygen to reaction field params in...
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2021-02-18
Joe Jordan
Use unique_ptr for forcerec in runner
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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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2021-02-16
Joe Jordan
Use const ref to inputrec in do_force
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2021-02-11
Joe Jordan
Use unique_ptr for tables
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2021-02-05
Joe Jordan
Use raw strings instead of format in docker build script
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2021-01-26
ejjordan
Add necessary dependence of sample test on check-nblib
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2021-01-25
Joe Jordan
Check availability of compile flags at cmake time
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2021-01-25
ejjordan
Rename DefaultAngle to HarmonicAngleType in nblib listed...
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2020-11-17
Joe Jordan
Remove some extraneous compiler flags from nblib
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2020-11-09
Joe Jordan
Add backend for nblib listed forces API
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2020-11-04
Joe Jordan
NBLIB listed forces API update
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2020-11-02
ejjordan
Update to nblib non-bonded backend
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2020-10-30
Joe Jordan
Introduce nblib versioning
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2020-10-13
Joe Jordan
Fix segfault in pull reading
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2020-10-02
Joe Jordan
Add tests for setStringEntry
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2020-09-30
Joe Jordan
Add nblib sample script
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2020-09-29
ejjordan
Fail gracefully when nblib cannot be built
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2020-09-29
Joe Jordan
Add nblib backend: Part 2 of 2
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2020-09-28
Joe Jordan
Add nblib backend: Part 1 of 2
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2020-09-28
Joe Jordan
Add initial nblib public API
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2020-09-11
ejjordan
Move src/api cmake logic into src/api cmake file
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2020-09-10
Joe Jordan
Replace GMX_ASSERT with assert in vectypes.h
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2020-07-03
Joe Jordan
Use vector in atoms2md instead of pointer
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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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2020-06-23
Joe Jordan
Remove some headers from install targets
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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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