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Fix pairlist bug
2019-08-26
Mark
Abraham
Fix pairlist
bug
commit
|
commitdiff
|
tree
2019-08-23
Mark Abraham
U
pdate clang-t
i
dy to clang version 8
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Merge b
r
anch release-2019
commit
|
commitdiff
|
tree
2019-08-22
Mark Ab
r
aham
Im
p
rove clang-analyz
e
r build time
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Fix release ma
t
r
ix
commit
|
commitdiff
|
tree
2019-08-21
Mark Abr
a
ham
Improve o
r
ganizat
i
on
of LINCS
r
eport
i
ng
commit
|
commitdiff
|
tree
2019-08-20
Mark Abra
h
am
A
p
ply cl
a
ng-t
i
dy-8 readabilit
y
-uppercase-litera
l
-suffix
commit
|
commitdiff
|
tree
2019-08-20
Mark
Abraham
Use potential-shi
f
t
as
d
efault m
o
dif
i
er
commit
|
commitdiff
|
tree
2019-08-20
Mark
A
braham
Re
d
u
ce cos
i
n
e
acceleration qu
a
ntity proper
l
y
commit
|
commitdiff
|
tree
2019-08-20
M
ar
k
Abraham
Fix iss
u
es for cla
n
g-analyz
e
r-8
commit
|
commitdiff
|
tree
2019-08-19
Mark Abr
a
ha
m
Mod
e
rn
i
ze t_matrix,
t
_mapping, t_rgb
commit
|
commitdiff
|
tree
2019-08-19
M
a
r
k Abraham
Moderni
z
e
t
_psdata
commit
|
commitdiff
|
tree
2019-08-16
Mark
Abraha
m
Update testing mat
r
ices and fix warnings
commit
|
commitdiff
|
tree
2019-08-16
Mark
A
bra
h
am
Move keyvaluetr
e
ew
r
i
t
er code
commit
|
commitdiff
|
tree
2019-08-16
Ma
r
k Abraham
Stop
nbnxm/grid
.
h depending
on SIMD modu
l
e
commit
|
commitdiff
|
tree
2019-08-15
Mark Abraham
Remove run
-
time chec
k
f
rom calc_shifts
commit
|
commitdiff
|
tree
2019-08-14
Mark
Abraham
Fix vv integrators
commit
|
commitdiff
|
tree
2019-08-13
Mark Abraham
R
e
move workaroun
d
for buggy cmake
commit
|
commitdiff
|
tree
2019-08-13
Ma
r
k Abraham
Fix icc
19 codegen issue
commit
|
commitdiff
|
tree
2019-08-12
Mark Abraham
Qui
e
t w
a
rni
n
g
commit
|
commitdiff
|
tree
2019-08-12
Mark Abraham
Fix ocl_kernel t
a
rg
e
t
commit
|
commitdiff
|
tree
2019-08-08
Mark Abr
a
ham
Fix estimate of the size of a
j list
commit
|
commitdiff
|
tree
2019-08-08
Mark
A
braham
Initialize g
m
x_ekindata_t and
t
_
vcm prope
r
ly
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Stop
t
estin
g
IC
C
on Windo
w
s
commit
|
commitdiff
|
tree
2019-08-06
Mark Ab
r
aham
F
i
x f
o
r MSVC+CU
D
A
commit
|
commitdiff
|
tree
2019-08-05
Mark Abraham
Add qu
o
te
commit
|
commitdiff
|
tree
2019-08-05
Mark Abrah
a
m
Remove
l
ibg
r
o
macs_gener
a
ted contr
i
butions from FindCUD
A
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraham
M
a
nage compiler flags and some inc
l
ude opti
o
ns p
e
r
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark A
b
r
aham
Imp
r
ove
u
se of object libraries in libgromacs
commit
|
commitdiff
|
tree
2019-08-01
Mar
k
Abraham
Mer
g
e "Merge r
e
l
ease-2019
into master"
commit
|
commitdiff
|
tree
2019-07-24
Mark Abraham
Remo
v
e te
s
ts of make
_
un
i
que
commit
|
commitdiff
|
tree
2019-07-23
M
ark Abraham
U
p
date developer guide
commit
|
commitdiff
|
tree
2019-07-16
Mark
A
braham
Add
gpubufferops test matrix
commit
|
commitdiff
|
tree
2019-07-11
Mark Abraham
Fix pre-subm
i
t build ma
t
r
i
x
an
d
descri
p
tion
commit
|
commitdiff
|
tree
2019-07-08
Ma
r
k Abraham
F
i
x
hwloc
and sphinx detec
t
ion
commit
|
commitdiff
|
tree
2019-07-08
M
ark Abraha
m
Test sp
e
cifi
c
hwloc ve
r
sio
n
s
commit
|
commitdiff
|
tree
2019-07-05
Ma
r
k Abraham
I
mprove tes
t
s
of index b
l
ock construction
commit
|
commitdiff
|
tree
2019-07-05
Mark Abraham
Modernize FindHwloc
.
cmake
commit
|
commitdiff
|
tree
2019-07-04
Mark Abraham
Fur
t
her clang-tidy-7 f
i
x
commit
|
commitdiff
|
tree
2019-07-04
Mark
A
bra
h
am
Fi
x
clang-
t
idy-7 issues
commit
|
commitdiff
|
tree
2019-07-03
Mark
Abraham
R
e
order opt
i
o
ns
commit
|
commitdiff
|
tree
2019-07-02
Mark
A
b
raham
Clarify wording of release not
e
s
commit
|
commitdiff
|
tree
2019-06-18
M
ark Abraha
m
Move code
handling md
r
un -gpu_id to taskassignment
.
.
.
commit
|
commitdiff
|
tree
2019-06-12
Mark Abraham
Fix
pygments detection for sph
i
nx for
d
ocs buil
d
commit
|
commitdiff
|
tree
2019-06-11
M
ark Abraham
Use RAII approaches for h
a
rdware
i
nformation
detection
commit
|
commitdiff
|
tree
2019-06-11
M
a
rk
Ab
r
aham
Clean up multisim, com
m
unicatio
n
, and REMD code
commit
|
commitdiff
|
tree
2019-06-11
Mark A
b
raham
Initialize all of gmx_do
m
dec_
c
omm_t
commit
|
commitdiff
|
tree
2019-05-24
Mark A
b
raham
Reorder code before thre
a
d-MP
I
sp
a
wns threads
commit
|
commitdiff
|
tree
2019-05-23
Mar
k
Abraham
Teach ArrayRefWith
P
ad
d
ing to
m
ake
a const flavour
commit
|
commitdiff
|
tree
2019-05-23
Mark
A
braham
Reve
r
t "Fix
e
d
d
vdlambda f
o
r
S
H
AKE + FE"
commit
|
commitdiff
|
tree
2019-05-22
Mark Abra
h
am
R
e
write starting behav
i
or
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraham
Introduce tri-s
t
ate enums
f
or restarts
commit
|
commitdiff
|
tree
2019-05-22
M
a
r
k Abraham
Move functio
n
ality
t
o mdrun
u
tility
commit
|
commitdiff
|
tree
2019-05-20
Mark Abraham
Fi
x
equatio
n
typo
commit
|
commitdiff
|
tree
2019-05-14
Mark
A
br
a
ham
Upd
a
t
e
i
nfrastr
u
cture needed
f
or restart rewrite
commit
|
commitdiff
|
tree
2019-05-08
M
a
rk Abraham
Provid
e
hook
for fo
r
ks of GROMACS to
d
escribe
the
m
selves
commit
|
commitdiff
|
tree
2019-05-07
Mark Abra
h
am
Provide
b
e
tter help
f
or using libc++
commit
|
commitdiff
|
tree
2019-05-07
Mark Ab
r
aham
Add an example o
f
using an MPI
w
rapper co
m
piler
commit
|
commitdiff
|
tree
2019-05-06
Mark Ab
r
aham
Improve
how mdr
u
n -noappend
n
ames
o
utpu
t
files
commit
|
commitdiff
|
tree
2019-05-03
Mark Abraham
More tests
f
or how mdrun
-
cpi restar
t
s
han
d
le file
s
commit
|
commitdiff
|
tree
2019-05-02
Mark Abraham
Enha
n
ce path search functions
commit
|
commitdiff
|
tree
2019-04-30
Mark Abraham
Test the
o
utput of "gmx
m
drun help"
commit
|
commitdiff
|
tree
2019-04-25
Mark Abra
h
a
m
U
pda
t
e s
t
yle
guide abou
t
class enums
commit
|
commitdiff
|
tree
2019-04-23
Mark Abraham
Clarify p
u
shing of
interacti
o
n t
y
pes
commit
|
commitdiff
|
tree
2019-04-23
Ma
r
k
Abraham
Updat
e
d c
l
ang -We
v
er
y
thing
c
h
e
cks to c
l
a
n
g
-
7
commit
|
commitdiff
|
tree
2019-04-18
Mark A
b
raham
Create gm
x
::co
m
pat::optional
commit
|
commitdiff
|
tree
2019-04-18
Mark Abrah
a
m
Move pull work
s
truct
o
ut of inputrec
commit
|
commitdiff
|
tree
2019-04-18
Mark Abr
a
ham
Improve
swap
c
o
ords s
e
s
sion li
f
e
t
ime
m
anagement
commit
|
commitdiff
|
tree
2019-04-17
Ma
r
k Abra
h
am
Fix post-submit
commit
|
commitdiff
|
tree
2019-04-16
M
a
rk Abraham
Removed mdru
n
-gco
m
commit
|
commitdiff
|
tree
2019-04-13
Mark Abr
a
ham
Fix self-cons
i
st
e
ncy tests of hwloc data structures
commit
|
commitdiff
|
tree
2019-04-12
Mark Abraham
Improve warnin
g
messages about duplica
t
e de
f
initions
commit
|
commitdiff
|
tree
2019-04-10
Mark
Ab
r
ah
a
m
S
t
a
rt making IMD and
s
wap m
o
d
el IMDM
o
dule
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
Reuse rvecs
_
differ in Inte
r
activeMD
modu
l
e
commit
|
commitdiff
|
tree
2019-04-10
M
a
r
k Abraham
Ma
k
e
ImdSes
s
ion int
o
a Pimp
l
-ed class with fact
o
ry
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
Refo
r
m
IMD module
commit
|
commitdiff
|
tree
2019-04-09
Mark
A
braham
F
ix typo in AVX5
1
2 detection code
commit
|
commitdiff
|
tree
2019-04-03
Mar
k
Abra
h
am
Initial deactivation o
f
group scheme
.
commit
|
commitdiff
|
tree
2019-04-01
Mark Abr
a
h
a
m
Move MDMo
d
ules initialization ear
l
ier
commit
|
commitdiff
|
tree
2019-04-01
Mark Abraham
Move enerd
a
ta ownership to m
d
runner
commit
|
commitdiff
|
tree
2019-03-28
Mark
Abra
h
am
Move DomdecOptions into its o
w
n
heade
r
commit
|
commitdiff
|
tree
2019-03-25
Mark Abraham
Support
ArrayRef of EnumerationArr
a
y
commit
|
commitdiff
|
tree
2019-03-25
M
a
rk
A
braham
Convert gmx d
u
mp to module
commit
|
commitdiff
|
tree
2019-03-20
M
a
rk Ab
r
a
h
am
C
lean up mdrun he
l
p
description
commit
|
commitdiff
|
tree
2019-03-20
Mark Abra
h
am
Im
p
rove mimic module
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraham
Add support fo
r
serializing
32-bit integ
e
r
s
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraham
Fix cl
a
ng
w
a
r
ning
commit
|
commitdiff
|
tree
2019-03-19
Mark Ab
r
aham
Update
ElectricField module
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraham
Prevente
d
FFTW bu
i
ld
e
rrors with clan
g
and AVX
-
512
commit
|
commitdiff
|
tree
2019-03-13
Mar
k
Abraha
m
Prov
i
de
r
eminder
o
f
which nvcc is in us
e
commit
|
commitdiff
|
tree
2019-03-12
Mark Abra
h
a
m
Fix me
m
ory leak
commit
|
commitdiff
|
tree
2019-03-07
Mark
Abraham
Eliminate mdl
i
b/mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraham
Remove i
n
e
ff
e
c
tiv
e
code fo
r
writing more T
E
R fields
.
.
.
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraham
New tests for pd
b
2gmx
a
nd ed
i
tconf
commit
|
commitdiff
|
tree
2019-03-06
Mark Abraha
m
Clean up use of loop in
d
ic
e
s
commit
|
commitdiff
|
tree
2019-03-06
M
a
rk Abra
h
am
R
evert
"Eliminate mdlib/mdrun
.
h"
commit
|
commitdiff
|
tree
2019-03-06
Mar
k
Abraham
Eliminate mdlib/mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-06
Mark
A
braham
Mi
n
or m
o
dernizatio
n
in gmx_dump
commit
|
commitdiff
|
tree
2019-03-05
Mark Abr
a
ham
Make pd
b
2gmx tes
t
s run in Jenkin
s
commit
|
commitdiff
|
tree
2019-03-02
M
a
rk
Ab
r
a
h
am
M
e
rg
e
branch release-2019
commit
|
commitdiff
|
tree
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