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Restored the comment
2019-09-03
Mark Abraham
Simplify en
e
r
g
y-file
c
omparisons
i
n tests
commit
|
commitdiff
|
tree
2019-09-02
Mark
A
braham
Move initiali
z
ation o
f
clFFT
commit
|
commitdiff
|
tree
2019-08-30
Mark Abraham
Fix
b
uild ma
t
rices
commit
|
commitdiff
|
tree
2019-08-29
M
ark Abr
a
ham
More quotes
commit
|
commitdiff
|
tree
2019-08-28
M
a
rk Abra
h
am
Fix integratio
n
issu
e
s
commit
|
commitdiff
|
tree
2019-08-28
Mark Abraham
Impro
v
ed usability of gr
o
mpp
b
y rejecting
m
ore invalid
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
Mark
Abraham
Add integra
t
ion
t
ests for exact res
t
ar
t
s
commit
|
commitdiff
|
tree
2019-08-26
Mar
k
Ab
r
a
h
a
m
Make FEP rerun
t
e
s
t
s
cover t
h
e intended lambda space
commit
|
commitdiff
|
tree
2019-08-26
Mark
Abra
h
am
Conve
r
t
ed a CUDA config
t
o use clang ho
s
t-only compi
l
at
i
o
n
commit
|
commitdiff
|
tree
2019-08-26
Mar
k
A
b
raham
Fix pai
r
list b
u
g
commit
|
commitdiff
|
tree
2019-08-23
Mark Abraham
Update clang-tidy to clang version 8
commit
|
commitdiff
|
tree
2019-08-22
M
a
rk
A
braham
M
e
rge
b
ranch release-2019
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Improve clang-a
n
alyzer bu
i
ld
t
i
m
e
commit
|
commitdiff
|
tree
2019-08-22
Mark
A
brah
a
m
F
i
x r
e
lea
s
e matr
i
x
commit
|
commitdiff
|
tree
2019-08-21
Mark Abraham
I
m
prove o
r
g
ani
z
ation
of LI
N
CS reporting
commit
|
commitdiff
|
tree
2019-08-20
M
a
rk Abraham
Appl
y
clang-tidy-8 r
e
adabi
l
ity
-
u
p
percase
-
litera
l
-suffix
commit
|
commitdiff
|
tree
2019-08-20
M
ark Ab
r
aham
Use potentia
l
-shif
t
as default mo
d
ifier
commit
|
commitdiff
|
tree
2019-08-20
Mark
A
braham
R
e
du
c
e cosine
a
cc
e
l
e
r
ation quantity prop
e
r
l
y
commit
|
commitdiff
|
tree
2019-08-20
M
a
rk Abr
a
ham
Fix issues f
o
r
c
lang-analyzer-8
commit
|
commitdiff
|
tree
2019-08-19
Mark Abr
a
ha
m
Mo
d
ernize t_matrix,
t_mapping, t_rgb
commit
|
commitdiff
|
tree
2019-08-19
Mark Ab
r
ah
a
m
Modernize t_
p
s
d
a
ta
commit
|
commitdiff
|
tree
2019-08-16
Mark Abrah
a
m
Update testing matr
i
ces and
f
ix warnings
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Move keyv
a
luet
r
eewriter code
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
S
top
n
bnxm
/
grid
.
h depe
n
ding on SIMD module
commit
|
commitdiff
|
tree
2019-08-15
Mark Abraha
m
Remove run-
t
ime check
from calc_shift
s
commit
|
commitdiff
|
tree
2019-08-14
M
a
rk Abraham
Fix vv integr
a
tors
commit
|
commitdiff
|
tree
2019-08-13
Mark A
b
r
a
ham
Remove workaround fo
r
bug
g
y
cmake
commit
|
commitdiff
|
tree
2019-08-13
Mark Abrah
a
m
Fix icc 1
9
codegen issue
commit
|
commitdiff
|
tree
2019-08-12
Mark
Abr
a
ham
Quie
t
war
n
ing
commit
|
commitdiff
|
tree
2019-08-12
Mar
k
A
b
rah
a
m
Fix ocl_kernel tar
g
et
commit
|
commitdiff
|
tree
2019-08-08
Mar
k
Abra
h
am
F
ix est
i
mate of the
si
z
e of a j list
commit
|
commitdiff
|
tree
2019-08-08
Mark A
b
raham
In
i
tial
i
ze gmx_eki
n
data_
t
and t_v
c
m
prop
e
r
ly
commit
|
commitdiff
|
tree
2019-08-08
Mark Abr
a
ham
Stop testing ICC on W
i
nd
o
ws
commit
|
commitdiff
|
tree
2019-08-06
Mark Abraham
Fix for MSVC+CUD
A
commit
|
commitdiff
|
tree
2019-08-05
Mark Abraha
m
Add quote
commit
|
commitdiff
|
tree
2019-08-05
Mark Abraham
Remove
l
i
bgromacs
_
generated contri
b
utions from FindCUDA
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark Abr
a
ham
Man
a
g
e comp
i
ler flags and some incl
u
d
e
opt
i
o
n
s per
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark A
b
ra
h
am
Improve u
s
e of o
b
jec
t
libraries in libg
r
o
m
a
cs
commit
|
commitdiff
|
tree
2019-08-01
Mark Abrah
a
m
Merge "Merg
e
release
-
2019
i
nto
m
ast
e
r"
commit
|
commitdiff
|
tree
2019-07-24
Mark Ab
r
aham
Remove tests
o
f make_uniqu
e
commit
|
commitdiff
|
tree
2019-07-23
Mark Abraham
Up
d
ate develop
e
r guide
commit
|
commitdiff
|
tree
2019-07-16
Mar
k
Abraham
Add gpubufferops te
s
t matr
i
x
commit
|
commitdiff
|
tree
2019-07-11
Mark
Ab
r
aham
Fix pre-s
u
bmit build ma
t
rix
a
nd d
e
scr
i
ption
commit
|
commitdiff
|
tree
2019-07-08
Mark A
b
r
a
h
a
m
Fix hwloc a
n
d
s
phinx dete
c
t
ion
commit
|
commitdiff
|
tree
2019-07-08
Mark Abraham
Test specif
i
c h
w
loc version
s
commit
|
commitdiff
|
tree
2019-07-05
Mark
A
braham
Impr
o
ve test
s
of index block
construction
commit
|
commitdiff
|
tree
2019-07-05
Mark Abrah
a
m
Mode
r
nize F
i
ndHwl
o
c
.
cmake
commit
|
commitdiff
|
tree
2019-07-04
Ma
r
k Ab
r
aham
Further
c
lang-tidy-7 fix
commit
|
commitdiff
|
tree
2019-07-04
M
a
r
k
Abraham
Fix clang-tidy
-
7 issues
commit
|
commitdiff
|
tree
2019-07-03
Ma
r
k Abraha
m
Reorder options
commit
|
commitdiff
|
tree
2019-07-02
Mark
A
braham
Clarify wor
d
i
n
g of release notes
commit
|
commitdiff
|
tree
2019-06-18
Mark Abrah
a
m
Move code handling
mdru
n
-gpu_
i
d
t
o tas
k
assignment
.
.
.
commit
|
commitdiff
|
tree
2019-06-12
Mark Abr
a
h
a
m
Fix pygments detection for sphinx for docs b
u
ild
commit
|
commitdiff
|
tree
2019-06-11
Mark Abraham
Use RAII
approaches fo
r
h
ardware
i
n
f
ormation detection
commit
|
commitdiff
|
tree
2019-06-11
Mark A
b
r
a
h
am
Cle
a
n up mult
i
sim, communication, a
n
d R
E
M
D code
commit
|
commitdiff
|
tree
2019-06-11
Mark Abraham
Ini
t
ia
l
ize all o
f
g
m
x_domdec_comm_
t
commit
|
commitdiff
|
tree
2019-05-24
Mark Abraha
m
R
eord
e
r code befor
e
thread-MPI spa
w
ns threads
commit
|
commitdiff
|
tree
2019-05-23
Mark
A
b
raham
Teach ArrayRefWit
h
Paddin
g
to
make a const flavou
r
commit
|
commitdiff
|
tree
2019-05-23
Mark A
b
rah
a
m
R
e
vert "Fixed dvdlambda f
o
r SHAKE
+ FE"
commit
|
commitdiff
|
tree
2019-05-22
Ma
r
k Ab
r
aham
Rewr
i
te starting behavi
o
r
commit
|
commitdiff
|
tree
2019-05-22
Mar
k
Abraham
Introduce
tri-st
a
t
e
e
n
u
m
s for
r
estarts
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraham
Move func
t
ionality
to mdr
u
nutility
commit
|
commitdiff
|
tree
2019-05-20
Mark Abraham
Fix e
q
uat
i
on
typo
commit
|
commitdiff
|
tree
2019-05-14
M
a
r
k
A
braham
Upd
a
t
e
i
nfrast
r
uc
t
ure needed
for
restart rewrite
commit
|
commitdiff
|
tree
2019-05-08
Mark Ab
r
aham
Pro
v
ide hook for forks of GROMACS
t
o describe the
m
selves
commit
|
commitdiff
|
tree
2019-05-07
Ma
r
k Abraham
P
rovide b
e
tter help
fo
r
using
libc++
commit
|
commitdiff
|
tree
2019-05-07
Mark Abraham
Add an example o
f
u
sing an MPI w
r
a
p
per compiler
commit
|
commitdiff
|
tree
2019-05-06
Mark
Abraham
Improve how mdru
n
-noappend name
s
o
utput files
commit
|
commitdiff
|
tree
2019-05-03
Mar
k
A
braham
More tests
f
or how mdrun -cpi r
e
starts han
d
le
f
i
l
e
s
commit
|
commitdiff
|
tree
2019-05-02
Mark Abra
h
am
Enhance path
s
earch funct
i
ons
commit
|
commitdiff
|
tree
2019-04-30
Mark A
b
raham
Test the output of "gm
x
mdrun help"
commit
|
commitdiff
|
tree
2019-04-25
Mark A
b
raham
U
p
date style guide about class enums
commit
|
commitdiff
|
tree
2019-04-23
Mark Abraham
Clarify push
i
n
g
o
f inte
r
ac
t
ion t
y
pes
commit
|
commitdiff
|
tree
2019-04-23
M
a
rk
A
b
r
aham
Updated c
l
a
ng -Weve
r
ything checks to clang-7
commit
|
commitdiff
|
tree
2019-04-18
Mark
Ab
r
ah
a
m
Create gmx
:
:com
p
at::op
t
ional
commit
|
commitdiff
|
tree
2019-04-18
M
ark
A
braham
Move
p
u
ll work struct
out of inputrec
commit
|
commitdiff
|
tree
2019-04-18
Mark Abrah
a
m
Impro
v
e swapcoo
r
ds session lifetim
e
mana
g
ement
commit
|
commitdiff
|
tree
2019-04-17
Mark Abraham
F
i
x po
s
t-submit
commit
|
commitdiff
|
tree
2019-04-16
Mark Ab
r
aham
R
e
m
oved mdrun -gcom
commit
|
commitdiff
|
tree
2019-04-13
M
ar
k
Abraham
Fix self-consistency tests
of hwloc data str
u
ctures
commit
|
commitdiff
|
tree
2019-04-12
M
ark Abraham
Improve war
n
ing messa
g
es about duplic
a
te definitio
n
s
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
Start making
I
M
D and swa
p
mo
d
el
I
MDModule
commit
|
commitdiff
|
tree
2019-04-10
M
ark Abraham
Reuse rvecs_differ in Intera
c
tiveM
D
mo
d
ule
commit
|
commitdiff
|
tree
2019-04-10
Mark Abrah
a
m
Make Im
d
S
e
s
s
i
o
n into a Pimpl-ed cl
a
s
s with facto
r
y
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
Mark
A
bra
h
a
m
R
ef
o
r
m IMD module
commit
|
commitdiff
|
tree
2019-04-09
M
ar
k
Abr
a
h
a
m
Fix t
y
po
i
n A
V
X512 detection code
commit
|
commitdiff
|
tree
2019-04-03
Mark Ab
r
aham
Initial dea
c
t
ivation of
grou
p
scheme
.
commit
|
commitdiff
|
tree
2019-04-01
M
ark Abraham
Mo
v
e MDModul
e
s init
i
alization earlier
commit
|
commitdiff
|
tree
2019-04-01
Mark Abraham
M
o
ve enerd
a
ta o
w
n
ership to mdrunner
commit
|
commitdiff
|
tree
2019-03-28
Mark Abraham
Move Dom
d
ecOpt
i
ons into its o
w
n header
commit
|
commitdiff
|
tree
2019-03-25
Ma
r
k
A
brah
a
m
Support ArrayRef
o
f Enumer
a
ti
o
n
Arra
y
commit
|
commitdiff
|
tree
2019-03-25
Mark Abraham
C
o
nvert gmx dum
p
to
m
odule
commit
|
commitdiff
|
tree
2019-03-20
Mark Abraham
C
l
ea
n
u
p
m
dru
n
help
desc
r
iption
commit
|
commitdiff
|
tree
2019-03-20
Mark Abraham
Im
p
rove mi
m
i
c
modu
l
e
commit
|
commitdiff
|
tree
2019-03-19
Mark A
b
raham
Add
s
uppo
r
t for
ser
i
alizing 32-bit
i
nteg
e
rs
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraham
Fix
c
lang warning
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraha
m
Up
d
a
t
e
ElectricField mo
d
ule
commit
|
commitdiff
|
tree
2019-03-19
M
a
rk Abraham
Prevented FFT
W
bui
l
d e
r
rors wit
h
clang a
n
d AVX-512
commit
|
commitdiff
|
tree
2019-03-13
M
ark Ab
r
aham
Provide re
m
inder of w
h
ich
n
v
cc
i
s
in use
commit
|
commitdiff
|
tree
2019-03-12
Mark Abraham
F
i
x memory lea
k
commit
|
commitdiff
|
tree
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