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Improved some logic in do_force
2019-08-22
Mark Abraham
Fix release matri
x
commit
|
commitdiff
|
tree
2019-08-21
Mar
k
Abrah
a
m
I
m
pro
v
e organization of LINCS r
e
porting
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Apply clang-tidy
-
8 re
a
dability-up
p
ercase-literal-suffix
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Use potential
-
shift as default modifier
commit
|
commitdiff
|
tree
2019-08-20
Mark Abr
a
ham
R
educe cosine
ac
c
elerat
i
on
qu
a
ntity properly
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Fix
i
s
su
e
s for cla
n
g-analyzer-8
commit
|
commitdiff
|
tree
2019-08-19
M
ark Abra
h
am
Modernize t_matrix
,
t_ma
p
pin
g
, t_rgb
commit
|
commitdiff
|
tree
2019-08-19
Mark Abraham
Modernize t_ps
d
at
a
commit
|
commitdiff
|
tree
2019-08-16
Mark
A
braham
Update
t
esting matrices and fix warnings
commit
|
commitdiff
|
tree
2019-08-16
Mark Abrah
a
m
Move
k
eyvaluetreewri
t
er
code
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Stop nb
n
xm/gr
i
d
.
h d
e
pending on SIMD module
commit
|
commitdiff
|
tree
2019-08-15
Mark Abraham
Remove run-time c
h
eck
fro
m
calc_sh
i
fts
commit
|
commitdiff
|
tree
2019-08-14
Mark
A
b
r
aham
F
i
x vv integrators
commit
|
commitdiff
|
tree
2019-08-13
Mark
A
braham
Remov
e
workaround for buggy cmake
commit
|
commitdiff
|
tree
2019-08-13
Mark Abra
h
a
m
Fi
x
ic
c
19 codeg
e
n
issue
commit
|
commitdiff
|
tree
2019-08-12
Mark Abra
h
am
Qui
e
t warni
n
g
commit
|
commitdiff
|
tree
2019-08-12
M
a
r
k Abr
a
ham
Fix ocl_ke
r
nel t
a
rget
commit
|
commitdiff
|
tree
2019-08-08
Mark
A
braham
Fix estimate of the size of a j list
commit
|
commitdiff
|
tree
2019-08-08
M
a
rk A
b
raha
m
Initialize gm
x
_ekindata_t and
t
_vc
m
properly
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Sto
p
testing
ICC
o
n Windows
commit
|
commitdiff
|
tree
2019-08-06
Mark
Abraham
Fix for M
S
VC+CUDA
commit
|
commitdiff
|
tree
2019-08-05
Mark Abraham
A
d
d
q
uote
commit
|
commitdiff
|
tree
2019-08-05
Mark
Ab
r
aham
R
emo
v
e
libgr
o
macs_
g
enerated contribu
t
ions from FindCUDA
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark Abr
a
h
a
m
Man
a
g
e
compil
e
r fl
a
gs
a
n
d
some
i
nclude options per
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraham
Improve use of object
l
ibraries in libg
r
omacs
commit
|
commitdiff
|
tree
2019-08-01
M
ark Abraham
Merge "Merge release-2019 into master
"
commit
|
commitdiff
|
tree
2019-07-24
Mark Abraham
Rem
o
ve tes
t
s of mak
e
_unique
commit
|
commitdiff
|
tree
2019-07-23
Mar
k
Abraham
Up
d
ate
developer
g
uide
commit
|
commitdiff
|
tree
2019-07-16
Mark Abraham
Add
gpubuffer
o
ps tes
t
matrix
commit
|
commitdiff
|
tree
2019-07-11
M
a
rk
Abrah
a
m
Fix pre
-
submit build matrix and description
commit
|
commitdiff
|
tree
2019-07-08
Mark Ab
r
aham
F
i
x
hwloc and
s
phinx detec
t
ion
commit
|
commitdiff
|
tree
2019-07-08
Mark
A
braham
Test specific hwloc v
e
r
sions
commit
|
commitdiff
|
tree
2019-07-05
Mark Ab
r
aham
Impr
o
v
e
tests o
f
index block construction
commit
|
commitdiff
|
tree
2019-07-05
M
a
r
k
Abraham
Mo
d
e
r
n
ize Fi
n
dHwloc
.
cmak
e
commit
|
commitdiff
|
tree
2019-07-04
Mark Abraha
m
Further clang-tid
y
-
7
f
ix
commit
|
commitdiff
|
tree
2019-07-04
Mark
Abraham
Fix
c
l
ang-ti
d
y-7 i
s
su
e
s
commit
|
commitdiff
|
tree
2019-07-03
Mar
k
Abraham
Re
o
r
d
e
r
options
commit
|
commitdiff
|
tree
2019-07-02
Mark Abr
a
ham
Clarify wording of release
n
o
t
e
s
commit
|
commitdiff
|
tree
2019-06-18
Mark Abraham
Mo
v
e code handling mdrun -gpu_id to taskassignm
e
nt
.
.
.
commit
|
commitdiff
|
tree
2019-06-12
Mark Abr
a
ham
F
i
x pygments detection fo
r
sph
i
nx
for docs build
commit
|
commitdiff
|
tree
2019-06-11
Mark A
b
r
a
ham
Use RAII ap
p
roa
c
hes
f
o
r hardwa
r
e informa
t
ion det
e
ction
commit
|
commitdiff
|
tree
2019-06-11
Mark Abraham
Clean up m
u
ltisi
m
, co
m
munication
,
and REMD c
o
de
commit
|
commitdiff
|
tree
2019-06-11
Mark Abraham
Initialize all of gmx_dom
d
ec_co
m
m_t
commit
|
commitdiff
|
tree
2019-05-24
Mark
A
brah
a
m
Reor
d
e
r code before t
h
read-MP
I
sp
a
wns th
r
eads
commit
|
commitdiff
|
tree
2019-05-23
Mar
k
Ab
r
ah
a
m
Teach Arra
y
Re
f
W
i
thPadding to make a c
o
ns
t
flavou
r
commit
|
commitdiff
|
tree
2019-05-23
M
ark Abraham
R
e
vert "
F
ix
e
d dvdlambda
f
or
SHA
K
E
+
FE"
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraham
R
ew
r
ite s
t
arting behavio
r
commit
|
commitdiff
|
tree
2019-05-22
M
ar
k
Abraham
Introduce tri-stat
e
e
nums fo
r
restarts
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraham
Mo
v
e
fun
c
tionality to mdrunu
t
i
l
i
t
y
commit
|
commitdiff
|
tree
2019-05-20
Mark Abraham
Fix equ
a
tion typo
commit
|
commitdiff
|
tree
2019-05-14
Mar
k
A
b
raham
Update infrastructure n
e
e
ded f
o
r r
e
s
t
a
r
t rewrite
commit
|
commitdiff
|
tree
2019-05-08
Mark
A
b
raham
Prov
i
de h
o
ok for f
o
rks of
G
RO
M
ACS to describe the
m
selves
commit
|
commitdiff
|
tree
2019-05-07
Mark Abraham
Provide bet
t
er he
l
p for
using libc+
+
commit
|
commitdiff
|
tree
2019-05-07
Mark Abr
a
h
am
Add an example of using a
n
MPI wrappe
r
co
m
piler
commit
|
commitdiff
|
tree
2019-05-06
Mark Abraham
Improve
how mdrun -
n
oa
p
pend names output files
commit
|
commitdiff
|
tree
2019-05-03
Mark Abraham
More
t
e
sts for ho
w
mdrun -cp
i
resta
r
ts ha
n
dle fi
l
es
commit
|
commitdiff
|
tree
2019-05-02
Mark Abra
h
am
E
n
h
ance path search funct
i
ons
commit
|
commitdiff
|
tree
2019-04-30
Mark Abra
h
am
Test t
h
e
o
utpu
t
of
"gmx mdru
n
help"
commit
|
commitdiff
|
tree
2019-04-25
Mark Abraha
m
Up
d
ate style
guide ab
o
ut
c
l
as
s
enums
commit
|
commitdiff
|
tree
2019-04-23
M
ark Abraham
Clarify pushing of interaction types
commit
|
commitdiff
|
tree
2019-04-23
Ma
r
k Ab
r
aham
Upda
t
ed clang -Weveryt
h
ing checks to
clan
g
-7
commit
|
commitdiff
|
tree
2019-04-18
Mark Abra
h
am
C
r
eat
e
gmx::com
p
at::optio
n
a
l
commit
|
commitdiff
|
tree
2019-04-18
Mark Ab
r
aham
Move pull w
o
rk struct out of
inpu
t
rec
commit
|
commitdiff
|
tree
2019-04-18
Mark A
b
ra
h
am
Impro
v
e
swapcoords session l
i
fetime ma
n
agement
commit
|
commitdiff
|
tree
2019-04-17
Mark Abraham
Fi
x
post-submit
commit
|
commitdiff
|
tree
2019-04-16
Ma
r
k Abraham
Removed mdrun -gcom
commit
|
commitdiff
|
tree
2019-04-13
Mark
Abr
a
ham
Fix self-consistency tests
of hwlo
c
data st
r
u
ctures
commit
|
commitdiff
|
tree
2019-04-12
Mark Abraham
Imp
r
ove warning mes
s
age
s
about
duplica
t
e
d
efinitions
commit
|
commitdiff
|
tree
2019-04-10
Mar
k
A
b
r
a
ham
St
a
rt mak
i
ng IMD and swap
m
odel IMDModu
l
e
commit
|
commitdiff
|
tree
2019-04-10
M
a
r
k
Abraham
Reuse rvec
s
_
d
iffer in InteractiveMD mod
u
le
commit
|
commitdiff
|
tree
2019-04-10
Mark Ab
r
a
ham
Mak
e
Im
d
S
es
s
ion
i
nto
a
P
impl-ed
c
l
ass with facto
r
y
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
Reform
IMD module
commit
|
commitdiff
|
tree
2019-04-09
Mark Ab
r
aha
m
Fix t
y
po in AVX512 detection co
d
e
commit
|
commitdiff
|
tree
2019-04-03
Mark Abraham
I
nitial deactivation
o
f
g
roup scheme
.
commit
|
commitdiff
|
tree
2019-04-01
Ma
r
k Abraha
m
Move
MD
M
odules
i
nitialization earlier
commit
|
commitdiff
|
tree
2019-04-01
Mar
k
Abraha
m
Move enerdata
own
e
rship to m
d
runner
commit
|
commitdiff
|
tree
2019-03-28
Mark Abraham
Move DomdecOp
t
ion
s
i
n
to its own header
commit
|
commitdiff
|
tree
2019-03-25
Mark Abraham
Support Arra
y
Ref of Enumerati
o
n
Arr
a
y
commit
|
commitdiff
|
tree
2019-03-25
M
ark Abraham
Con
v
ert g
m
x du
m
p
to module
commit
|
commitdiff
|
tree
2019-03-20
Mark Abraham
Cl
e
an
up mdrun h
e
lp description
commit
|
commitdiff
|
tree
2019-03-20
Mark Abraham
Improve mimic
m
odule
commit
|
commitdiff
|
tree
2019-03-19
M
a
rk Abraham
Add support for serializing 32-bit integers
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraham
Fix clang
warning
commit
|
commitdiff
|
tree
2019-03-19
Ma
r
k Abrah
a
m
Update Electri
c
Field
modu
l
e
commit
|
commitdiff
|
tree
2019-03-19
M
a
rk
A
braham
Prevente
d
FFTW build
e
rrors with clang a
n
d AVX
-
5
12
commit
|
commitdiff
|
tree
2019-03-13
Mark Abraham
Provide remind
e
r
of which nv
c
c is in use
commit
|
commitdiff
|
tree
2019-03-12
Mark Abraham
F
i
x
memory leak
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraham
Elimina
t
e mdli
b
/mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-07
Mark
Abraham
Remo
v
e ineffective cod
e
for writing more TER fields
.
.
.
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraham
New tests for pdb2gmx and editcon
f
commit
|
commitdiff
|
tree
2019-03-06
Mar
k
Abraha
m
Clean u
p
use
of loo
p
indices
commit
|
commitdiff
|
tree
2019-03-06
M
a
rk Abrah
a
m
Reve
r
t "Eliminate m
d
lib/mdrun
.
h"
commit
|
commitdiff
|
tree
2019-03-06
M
a
rk Abraham
El
i
m
inate mdlib/mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-06
Mark Abraham
M
inor m
o
d
ernization
i
n gmx_d
u
m
p
commit
|
commitdiff
|
tree
2019-03-05
M
ark Abraham
Make
p
d
b2gmx
t
est
s
run in
J
enkin
s
commit
|
commitdiff
|
tree
2019-03-02
Mark
A
braham
M
erge branch release-
2
019
commit
|
commitdiff
|
tree
2019-03-02
Mark Abrah
a
m
R
emove defunct mdru
n
op
t
ions
commit
|
commitdiff
|
tree
2019-02-27
Mark Abraham
Keep niche
C
Ma
k
e variables as ad
v
a
n
ced
commit
|
commitdiff
|
tree
2019-02-27
Mark Abrah
a
m
Remove mi
n
or broken funct
i
on
a
lity in
gmx bar
commit
|
commitdiff
|
tree
2019-02-26
Mark A
b
raham
Add new line to
t
r
jc
o
nv n
o
tice to
users
commit
|
commitdiff
|
tree
next