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Fix build matrices
2019-08-30
M
ark Abraham
Fix build
m
a
trices
commit
|
commitdiff
|
tree
2019-08-29
Ma
r
k
A
b
raham
More
q
u
o
tes
commit
|
commitdiff
|
tree
2019-08-28
Mark Abraham
F
ix integr
a
tion issu
e
s
commit
|
commitdiff
|
tree
2019-08-28
Mark Abraham
Improved us
a
bility
o
f
grompp by r
e
ject
i
ng m
o
r
e
invalid
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
Mar
k
Ab
r
aham
Add
i
nteg
r
ati
o
n tes
t
s for exact re
s
tart
s
commit
|
commitdiff
|
tree
2019-08-26
Mark
A
braham
M
ake FEP rerun tests cover the inte
n
ded lambda
s
p
ace
commit
|
commitdiff
|
tree
2019-08-26
Ma
r
k Abrah
a
m
C
o
n
verted
a
CUDA
con
f
ig to use clang host-o
n
l
y compilation
commit
|
commitdiff
|
tree
2019-08-26
Mark Abraha
m
Fix pa
i
rlist bug
commit
|
commitdiff
|
tree
2019-08-23
Ma
r
k Abraha
m
Update clang-tidy to clang version
8
commit
|
commitdiff
|
tree
2019-08-22
M
a
rk
A
b
raham
Merge branch
r
elease-2019
commit
|
commitdiff
|
tree
2019-08-22
Mark Abr
a
h
am
Improve
c
la
n
g-analyzer build time
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Fix releas
e
matrix
commit
|
commitdiff
|
tree
2019-08-21
M
ark Abraham
Improve o
r
ganization of L
I
N
CS reporting
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Apply clang-tidy-8 readability-uppercase-l
i
teral-suf
f
i
x
commit
|
commitdiff
|
tree
2019-08-20
Mar
k
A
braham
Use
pote
n
tial-shift as default
m
odifier
commit
|
commitdiff
|
tree
2019-08-20
M
ark Abraham
Reduce cosine acceleration quantity properly
commit
|
commitdiff
|
tree
2019-08-20
Mar
k
Abr
a
ham
F
ix issues f
o
r
clang-ana
l
yzer-8
commit
|
commitdiff
|
tree
2019-08-19
Mark Abraham
Modernize
t_matrix
,
t_mapping
,
t_rgb
commit
|
commitdiff
|
tree
2019-08-19
Mark
Abra
h
am
Mode
r
nize
t
_psdata
commit
|
commitdiff
|
tree
2019-08-16
Mark
A
b
r
a
ham
Upd
a
te
te
s
ting
m
atrices and
f
ix
w
arnings
commit
|
commitdiff
|
tree
2019-08-16
Mark Abr
a
h
a
m
Move
k
eyvalue
t
reewri
t
er code
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Stop nb
n
x
m/
g
ri
d
.
h
depe
n
ding
on SI
M
D m
o
dule
commit
|
commitdiff
|
tree
2019-08-15
Mark Abraham
Remove run-
t
ime check f
r
om calc
_
shifts
commit
|
commitdiff
|
tree
2019-08-14
Mar
k
Abra
h
a
m
Fix vv integrators
commit
|
commitdiff
|
tree
2019-08-13
Mark Abrah
a
m
R
e
move workarou
n
d fo
r
buggy cmake
commit
|
commitdiff
|
tree
2019-08-13
Mark Ab
r
aham
Fix icc 19 codegen issu
e
commit
|
commitdiff
|
tree
2019-08-12
Mark Abraham
Quiet warnin
g
commit
|
commitdiff
|
tree
2019-08-12
Mark
A
braham
Fix ocl_
k
ernel t
a
rget
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Fix estimate of
t
h
e
s
ize of a j lis
t
commit
|
commitdiff
|
tree
2019-08-08
Mark
Abraham
Ini
t
ialize
g
mx_e
k
i
n
data_t and t_vcm
properly
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
S
t
o
p
test
i
ng ICC on Windows
commit
|
commitdiff
|
tree
2019-08-06
Mark Abraham
Fix
f
or MS
V
C+CUDA
commit
|
commitdiff
|
tree
2019-08-05
M
a
rk Abraha
m
A
d
d quote
commit
|
commitdiff
|
tree
2019-08-05
Mark Abraham
Remove libgromacs_
g
e
nerated c
o
ntribut
i
ons from Find
C
U
D
A
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraham
Manage compile
r
flags and some include options per
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraham
Improv
e
use of object
l
i
braries in libgromacs
commit
|
commitdiff
|
tree
2019-08-01
Mark Abr
a
ham
Merge "Merge release-20
1
9
int
o
master
"
commit
|
commitdiff
|
tree
2019-07-24
Mark A
b
r
aham
Remov
e
tests of m
a
ke_unique
commit
|
commitdiff
|
tree
2019-07-23
Mark
A
b
r
aham
Up
d
ate d
e
veloper guide
commit
|
commitdiff
|
tree
2019-07-16
M
a
rk Abr
a
h
a
m
Add
gpubufferops t
e
s
t
matrix
commit
|
commitdiff
|
tree
2019-07-11
M
a
rk
Abraham
Fix pre-submit
b
ui
l
d matrix and descr
i
ption
commit
|
commitdiff
|
tree
2019-07-08
Ma
r
k Abraham
Fix hwloc
a
n
d
sp
h
i
n
x dete
c
tion
commit
|
commitdiff
|
tree
2019-07-08
Mark Ab
r
aham
T
e
st specific hwloc versio
n
s
commit
|
commitdiff
|
tree
2019-07-05
Mar
k
Abra
h
am
Improve
t
e
sts of index block constructio
n
commit
|
commitdiff
|
tree
2019-07-05
M
a
r
k
Abraham
Mode
r
nize Find
H
w
loc
.
cmake
commit
|
commitdiff
|
tree
2019-07-04
Mark Abr
a
ham
Furt
h
er clang-tidy-
7
fi
x
commit
|
commitdiff
|
tree
2019-07-04
Mark Abraham
F
i
x
c
lang-
t
id
y
-7 issues
commit
|
commitdiff
|
tree
2019-07-03
Mark A
b
ra
h
am
Reorder options
commit
|
commitdiff
|
tree
2019-07-02
Mark A
b
raham
Cl
a
rify wording o
f
re
l
ease no
t
es
commit
|
commitdiff
|
tree
2019-06-18
Mark Abraham
Move code
handli
n
g m
d
run -
g
pu_id t
o
taskassign
m
ent
.
.
.
commit
|
commitdiff
|
tree
2019-06-12
M
a
rk
A
braham
Fix pygments d
e
tection
for sph
i
n
x f
o
r docs buil
d
commit
|
commitdiff
|
tree
2019-06-11
Mark Abraham
U
se RA
I
I approaches for hardwar
e
info
r
ma
t
ion detecti
o
n
commit
|
commitdiff
|
tree
2019-06-11
Mark Abraham
C
lean up multisim, communi
c
a
ti
o
n,
and REMD code
commit
|
commitdiff
|
tree
2019-06-11
Mark Ab
r
aham
Initialize all o
f
gmx_
d
omde
c
_com
m
_t
commit
|
commitdiff
|
tree
2019-05-24
Mark
A
braham
Reorder code before thread-MPI spawns threads
commit
|
commitdiff
|
tree
2019-05-23
Mark Abraham
T
e
ach Array
R
efW
i
thPaddi
n
g to make a const flavour
commit
|
commitdiff
|
tree
2019-05-23
M
ar
k
A
braha
m
Revert
"
Fixed dvdl
a
mbda for SH
A
KE + FE"
commit
|
commitdiff
|
tree
2019-05-22
M
ark
Abr
a
ha
m
Rewrite sta
r
t
i
ng b
e
havio
r
commit
|
commitdiff
|
tree
2019-05-22
M
a
rk Abrah
a
m
Introduce tri
-
state
enums
for restart
s
commit
|
commitdiff
|
tree
2019-05-22
Mark Ab
r
aham
M
ove f
u
nc
t
ionality t
o
mdrunutil
i
ty
commit
|
commitdiff
|
tree
2019-05-20
M
a
rk Abraha
m
Fix equ
a
t
i
on typo
commit
|
commitdiff
|
tree
2019-05-14
Mark Abraham
Update infrastructure
n
eede
d
for restart rewr
i
te
commit
|
commitdiff
|
tree
2019-05-08
Ma
r
k Abraham
Provide
h
ook for forks
of GROM
A
CS to describe themselv
e
s
commit
|
commitdiff
|
tree
2019-05-07
Ma
r
k Abraham
Provide better help
f
or u
s
ing libc++
commit
|
commitdiff
|
tree
2019-05-07
M
ar
k
Abraha
m
Add an exam
p
l
e
of using an MPI wrapper compile
r
commit
|
commitdiff
|
tree
2019-05-06
Mark Abraham
Im
p
r
ove how mdru
n
-noappend names
o
u
tput
files
commit
|
commitdiff
|
tree
2019-05-03
Mark Abra
h
am
M
o
re tests
for
h
ow mdrun -cpi re
s
tarts ha
n
dle files
commit
|
commitdiff
|
tree
2019-05-02
Mark Abra
h
am
Enh
a
nce pa
t
h
searc
h
fu
n
ctions
commit
|
commitdiff
|
tree
2019-04-30
Mark Ab
r
a
h
am
T
e
s
t
th
e
output of "gmx mdrun
help"
commit
|
commitdiff
|
tree
2019-04-25
M
ark Abraham
Upd
a
te style guide abo
u
t cla
s
s enums
commit
|
commitdiff
|
tree
2019-04-23
Mark Abrah
a
m
C
l
a
rify pushing of interaction
t
ypes
commit
|
commitdiff
|
tree
2019-04-23
Mark Abraham
Updated
cla
n
g -Weverything ch
e
cks to
c
l
a
ng-7
commit
|
commitdiff
|
tree
2019-04-18
Mark Abraham
Create gmx::compat::op
t
i
onal
commit
|
commitdiff
|
tree
2019-04-18
Mark A
b
raham
Move pu
l
l work
s
truct out of
i
np
u
trec
commit
|
commitdiff
|
tree
2019-04-18
Mark Abraham
Improve
s
wap
c
o
ords session lifetime management
commit
|
commitdiff
|
tree
2019-04-17
M
a
rk Abraham
Fix post-submit
commit
|
commitdiff
|
tree
2019-04-16
Mark Abraham
Remo
v
ed mdrun -gcom
commit
|
commitdiff
|
tree
2019-04-13
Mar
k
A
b
r
aham
Fix self
-
consistency te
s
ts of hw
l
oc data str
u
c
t
ures
commit
|
commitdiff
|
tree
2019-04-12
Mark Abraham
Improve
w
arning message
s
about dupli
c
ate def
i
nitions
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
Start
m
a
k
i
n
g
IMD and swap model I
M
DModule
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
R
e
use rvec
s
_diffe
r
in
I
nteractiv
e
MD module
commit
|
commitdiff
|
tree
2019-04-10
Mark
A
braham
Make Imd
S
es
s
ion int
o
a
Pimpl
-
ed class with factory
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
Reform IMD mo
d
ule
commit
|
commitdiff
|
tree
2019-04-09
Mark A
b
ra
h
am
Fix typ
o
in
A
VX512 detecti
o
n code
commit
|
commitdiff
|
tree
2019-04-03
Mark Abraham
Initial
d
e
a
ctivation of gro
u
p scheme
.
commit
|
commitdiff
|
tree
2019-04-01
Mark Abr
a
ham
M
o
v
e MDModules initializa
t
ion ear
l
ier
commit
|
commitdiff
|
tree
2019-04-01
Mark
A
bra
h
am
Move ener
d
a
ta owner
s
h
ip to mdrunner
commit
|
commitdiff
|
tree
2019-03-28
Ma
r
k
A
bra
h
am
Mo
v
e DomdecO
p
t
i
ons into its own header
commit
|
commitdiff
|
tree
2019-03-25
Mar
k
Abraham
Support
A
r
rayRef of Enumerat
i
onA
r
ray
commit
|
commitdiff
|
tree
2019-03-25
Mark Abraham
Convert gmx dump to module
commit
|
commitdiff
|
tree
2019-03-20
Mark Abraham
Clean up mdrun help descripti
o
n
commit
|
commitdiff
|
tree
2019-03-20
M
ark Abraham
I
m
p
rove
mimic
m
o
d
ule
commit
|
commitdiff
|
tree
2019-03-19
Mark
Abraham
Add suppor
t
for seri
a
li
z
ing 32-
b
it i
n
t
eger
s
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraham
Fix clang wa
r
ning
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraham
Update ElectricField
m
odul
e
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraha
m
Pre
v
e
n
t
e
d FFTW build err
o
r
s with clang and AVX-512
commit
|
commitdiff
|
tree
2019-03-13
Mar
k
Abraham
P
r
o
vid
e
remind
e
r of whi
c
h nvcc
i
s
in use
commit
|
commitdiff
|
tree
2019-03-12
Mark Abraham
Fix
memory leak
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraham
Eliminate m
d
lib/mdr
u
n
.
h
commit
|
commitdiff
|
tree
2019-03-07
Mark Abrah
a
m
Re
m
ove
ineffe
c
t
ive cod
e
for writing more TER fields
.
.
.
commit
|
commitdiff
|
tree
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