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Use array in gmx_domdec_zones_t
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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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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2019-11-15
ejjordan
Fuse two adjacent neighbor search branches in do_force
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2019-11-14
ejjordan
Remove qm dependence on forcerec in do_force_lowlevel
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2019-11-14
ejjordan
Remove useGpuNonbonded from launchGpuEndOfStepTasks...
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2019-11-13
ejjordan
Create clang-tidy cmake option
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2019-11-12
ejjordan
Fix type in clang-format.sh help text
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2019-11-09
ejjordan
Fix mdp parameter handling in mdrun tests
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2019-11-09
ejjordan
Fix mdp parameter handling in mdrun tests
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2019-11-08
ejjordan
Fix 2 broken NOLINT's from clang-format change
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2019-11-08
ejjordan
Fix 2 broken NOLINT's from clang-format change
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2019-10-23
ejjordan
Make t_nextnb an implementation detail
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2019-10-22
ejjordan
Remove unused functions from gmxpreprocess
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2019-10-22
ejjordan
Remove unused function generate_excls and make clean_excls...
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2019-09-19
ejjordan
Remove or update comments containing 'group scheme'
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2019-09-16
ejjordan
Add some cool quotes
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2019-04-16
ejjordan
Die with helpful note in case of incorrect input to...
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2019-04-15
ejjordan
fix formatting of editconf note
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