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Introduce gmx report-methods
2018-09-14
Paul Bauer
Introduce g
m
x report-meth
o
d
s
commit
|
commitdiff
|
tree
2018-09-13
Berk Hess
Add C++ version of t_
i
list
commit
|
commitdiff
|
tree
2018-09-12
Be
r
k H
e
ss
Convert
v
site
s
tructs to C++
commit
|
commitdiff
|
tree
2018-09-12
M
.
E
r
ic Irrgang
S
implif
y
add_suffix_t
o
_output_names()
commit
|
commitdiff
|
tree
2018-09-12
Roland
Schulz
R
emove cplus
c
p
lus
ifdefs
commit
|
commitdiff
|
tree
2018-09-12
Roland Schulz
Fix cla
n
g-tidy warnings for OCL
commit
|
commitdiff
|
tree
2018-09-12
B
e
rk Hess
C
onvert
D
D
g
mx_re
v
erse_top_t to C++
commit
|
commitdiff
|
tree
2018-09-11
Ma
r
k Abraham
Replace C-
s
tyle li
b
rary file h
a
nd
l
ing with RAII
approaches
commit
|
commitdiff
|
tree
2018-09-11
Mark Abraham
I
m
prove
D
D logging
commit
|
commitdiff
|
tree
2018-09-11
Rola
n
d Schulz
Compile no
n
bonded kernels as C++
commit
|
commitdiff
|
tree
2018-09-11
D
a
vid van der Spoel
Added opt
i
on to gmx nmeig to print
Z
PE
.
commit
|
commitdiff
|
tree
2018-09-11
Mar
k
Abraham
R
eplace read
C
on
f
o
r
m
a
t
ion with TopologyInformation
commit
|
commitdiff
|
tree
2018-09-11
P
a
scal Merz
Added trivial const quali
f
iers
commit
|
commitdiff
|
tree
2018-09-11
Pascal Merz
Initialize total_vir and
pres in init_md
commit
|
commitdiff
|
tree
2018-09-10
Roland Schul
z
Replace r
o
unding using int(x+0
.
5) with roundToInt
commit
|
commitdiff
|
tree
2018-09-10
Roland Schulz
Add roundT
o
Int
commit
|
commitdiff
|
tree
2018-09-09
M
ar
k
Ab
r
aham
Change TopologyInformation imple
m
e
nta
t
ion
commit
|
commitdiff
|
tree
2018-09-09
Paul Ba
u
er
R
e
mov
e
macro for group
type
in to
p
olog
y
commit
|
commitdiff
|
tree
2018-09-07
Mark Abra
h
a
m
Fix grompp
m
emory
l
e
a
ks
commit
|
commitdiff
|
tree
2018-09-07
Rolan
d
Schulz
clang-tidy: over
r
i
de
commit
|
commitdiff
|
tree
2018-09-07
Mag
n
u
s
Lu
n
dborg
Check q p
e
rturbation when P
M
E
on GPU is te
s
t
ed
commit
|
commitdiff
|
tree
2018-09-06
Rol
a
nd Schulz
Ho
s
tAllocat
o
r:
Remove u
n
necessary template
commit
|
commitdiff
|
tree
2018-09-06
R
oland Schulz
Remove p
i
n/un
p
in from Ho
s
tAlloc
a
tor
commit
|
commitdiff
|
tree
2018-09-05
Paul Bauer
Changes
to documentation b
u
i
ld s
c
ript
commit
|
commitdiff
|
tree
2018-08-30
Paul Ba
u
er
M
o
re f
i
xes from
c
lang-tidy-7
commit
|
commitdiff
|
tree
2018-08-30
Christian Bl
a
u
Store
essential dyn
a
mics par
a
meters a
s
vec
t
ors
inste
a
d
.
.
.
commit
|
commitdiff
|
tree
2018-08-30
M
a
rk Abraham
U
p
date test
i
ng mat
r
i
ces for coverage an
d
s
p
ee
d
commit
|
commitdiff
|
tree
2018-08-29
Mark Ab
r
aham
Merge branch release-2018
commit
|
commitdiff
|
tree
2018-08-29
Berk Hess
Refactor
w
all po
t
ential calculation
commit
|
commitdiff
|
tree
2018-08-29
Roland Schulz
Use
more
c
onst in hardwaretop
o
log
y
commit
|
commitdiff
|
tree
2018-08-29
Roland
S
chulz
F
i
x
clan
g
-tidy build w
i
th
l
ib
s
tdc++ >= 7
commit
|
commitdiff
|
tree
2018-08-29
Ma
r
k A
b
raham
Move clang
-
tidy
b
uild
commit
|
commitdiff
|
tree
2018-08-28
Mark
Abraham
Fix
mor
e
clang-tidy iss
u
es
commit
|
commitdiff
|
tree
2018-08-28
Szilárd Páll
Quiet cmake about clFFT not fo
u
nd af
t
er
f
i
rst run
commit
|
commitdiff
|
tree
2018-08-28
bori
s
t
i
m
Update
s
to gmx cluster
commit
|
commitdiff
|
tree
2018-08-28
Roland Sc
h
ulz
Add
h
a
rd
l
imit for line l
e
ngth
commit
|
commitdiff
|
tree
2018-08-27
Mark
A
b
rah
a
m
Fix
u
se
o
f nu
l
lptr
commit
|
commitdiff
|
tree
2018-08-27
Paul Baue
r
Tra
n
sfer information f
r
om old h
o
w
-to section
commit
|
commitdiff
|
tree
2018-08-27
Roland Schulz
Enable more clang
-
ti
d
y checks for
n
e
w code
commit
|
commitdiff
|
tree
2018-08-24
Mark Abraham
F
i
x
build
w
it
h
out
T
N
G
commit
|
commitdiff
|
tree
2018-08-24
Mark Ab
r
aham
M
e
rge bra
n
ch release-2018
commit
|
commitdiff
|
tree
2018-08-22
P
aul Bauer
Fix trjconv
w
hen run
n
i
ng without a
structure file
commit
|
commitdiff
|
tree
2018-08-22
Mark
A
braha
m
Fix handling of counter res
e
ts
commit
|
commitdiff
|
tree
2018-08-22
Joe Jordan
Fix pdb2gmx -
c
hainsep
commit
|
commitdiff
|
tree
2018-08-21
M
a
rk Abrah
a
m
Re-implemented mdrun -rer
u
n t
e
sts
commit
|
commitdiff
|
tree
2018-08-21
Ma
r
k Ab
r
aham
Fix asse
r
tions for SD update
commit
|
commitdiff
|
tree
2018-08-21
Christian Blau
Ad
d
test for structural similarit
y
me
a
sures rmsd and
.
.
.
commit
|
commitdiff
|
tree
2018-08-20
B
erk
H
ess
Refac
t
or c
a
lc_verlet_buffer_size()
commit
|
commitdiff
|
tree
2018-08-20
S
zilárd Páll
Disable s
i
ngle compilation
unit with CUDA 9
.
0
commit
|
commitdiff
|
tree
2018-08-20
B
e
rk
H
ess
Fix Verlet
b
uffer estimate with BD
commit
|
commitdiff
|
tree
2018-08-20
Berk Hess
Fix a
s
sertion
f
a
i
l
ur
e
in
C
G
commit
|
commitdiff
|
tree
2018-08-20
Berk Hes
s
Really
fix CG with multiple domains
commit
|
commitdiff
|
tree
2018-08-19
Rol
a
n
d Schulz
F
ix si
m
d-test
commit
|
commitdiff
|
tree
2018-08-18
Roland
Schulz
readabi
l
ity-implic
i
t-
b
ool-con
v
e
rsi
o
n
2/
2
commit
|
commitdiff
|
tree
2018-08-18
R
oland Schulz
Enable clang tidy/warnings for tests
commit
|
commitdiff
|
tree
2018-08-14
Pa
u
l Ba
u
er
Updated links in user guide
commit
|
commitdiff
|
tree
2018-08-14
Roland S
c
hu
l
z
Fix int
/
b
o
o
l
bugs
commit
|
commitdiff
|
tree
2018-08-14
J
o
e J
o
rdan
Ad
d
c
hainsep and merg
e
test
s
for pdb2gmx
commit
|
commitdiff
|
tree
2018-08-14
Mark
A
b
r
a
h
am
Fix
e
n
f
orc
e
d
r
otation
energy o
u
t
put
commit
|
commitdiff
|
tree
2018-08-12
Roland Schulz
A
d
d
_
r
eal user d
e
fined
literal
commit
|
commitdiff
|
tree
2018-08-08
Christi
a
n Bla
u
L
o
cal atom sets in rot
a
tional
p
ulling
.
commit
|
commitdiff
|
tree
2018-08-08
Roland
Schulz
2
/
3
of
o
ld
-
style cast
i
ng
commit
|
commitdiff
|
tree
2018-08-07
Paul Bauer
Remove duplic
a
te entry for Doxyg
e
n from dev
manu
a
l
commit
|
commitdiff
|
tree
2018-08-07
Christia
n
Blau
Local atom sets in compEL
/
ion swa
p
pin
g
code
.
commit
|
commitdiff
|
tree
2018-08-07
Roland Schul
z
Fix cla
n
g-tidy MPI warnings
commit
|
commitdiff
|
tree
2018-08-06
Ro
l
and Schu
l
z
Ch
a
ng
e
gm
x
_bo
o
l
from
i
nt t
o
bool
commit
|
commitdiff
|
tree
2018-08-06
Roland Schulz
Disa
b
l
e F
P
E
fo
r
GCC 7
.
* with o
p
t
i
miz
a
tions
commit
|
commitdiff
|
tree
2018-08-05
Ma
r
k Abr
a
ham
Refo
r
m e
n
forced ro
t
a
t
ion w
o
rking da
t
a
commit
|
commitdiff
|
tree
2018-08-04
R
o
l
a
nd
S
chulz
clang-tid
y
: modernize make-
u
n
ique/
s
hare
d
commit
|
commitdiff
|
tree
2018-08-04
Christia
n
Blau
Split essenti
a
l d
y
n
a
m
ics reading rou
t
ine
commit
|
commitdiff
|
tree
2018-08-01
M
.
Eric I
r
rgan
g
R
emo
v
e e
x
tra
n
eo
u
s git
i
gn
o
re line
.
commit
|
commitdiff
|
tree
2018-07-31
Ma
r
k Abraham
Clean up inputre
c
s
truc
t
s
commit
|
commitdiff
|
tree
2018-07-30
Szilárd Páll
Move out
O
p
enCL device ut
i
ls from vect
y
pe ops
commit
|
commitdiff
|
tree
2018-07-30
Alek
s
ei
I
upino
v
Re
m
o
ve hardcoded warp_s
i
ze
== 32
ass
u
mption from PME GPU
commit
|
commitdiff
|
tree
2018-07-30
Mark Abrah
a
m
Fix CG
w
ith
multiple domains
commit
|
commitdiff
|
tree
2018-07-30
Rol
a
n
d
Schulz
D
isable
F
PEs at
e
n
d
o
f runner
commit
|
commitdiff
|
tree
2018-07-30
Paul Bau
e
r
Fix b
f
actor output
commit
|
commitdiff
|
tree
2018-07-29
Szilá
r
d
P
á
l
l
Correc
t
io
n
s
t
o
the user
guide md
r
u
n perf sect
i
on
commit
|
commitdiff
|
tree
2018-07-18
Berk
Hess
Apply lo
c
al atom sets i
n
pul
l
cod
e
commit
|
commitdiff
|
tree
2018-07-18
Mark
Abr
a
ham
Fix pr
e
-submit matrix
commit
|
commitdiff
|
tree
2018-07-17
Mar
k
Ab
r
aham
Update clang s
t
at
i
c analyzer
to version 6
commit
|
commitdiff
|
tree
2018-07-17
Jo
e
Jo
r
dan
change
g
m
x_bool to bo
o
l in
gmx
p
reprocess
commit
|
commitdiff
|
tree
2018-07-17
Christian Blau
L
o
cal atom
set h
a
ndling during simulatio
n
s
.
commit
|
commitdiff
|
tree
2018-07-16
Roland Schulz
F
i
x
Windows
+
Intel
commit
|
commitdiff
|
tree
2018-07-16
Christia
n
Blau
Add
LocalAtomSet f
o
r ha
n
dling atom indices
.
commit
|
commitdiff
|
tree
2018-07-16
Ma
r
k
A
braham
U
pdated infrast
r
ucture for comparing mdrun outpu
t
in
.
.
.
commit
|
commitdiff
|
tree
2018-07-16
Roland Schulz
Warn for type m
i
smatch for gmx printf like
f
unctions 1/3
commit
|
commitdiff
|
tree
2018-07-16
Ma
r
k Abraham
Replaceme
n
t for pdb2gmx tests
commit
|
commitdiff
|
tree
2018-07-16
Roland Schulz
E
nable debug FP exceptions without TP
I
, not with TPI
commit
|
commitdiff
|
tree
2018-07-12
R
o
land Sch
u
lz
Fix attri
b
u
te usage
commit
|
commitdiff
|
tree
2018-07-11
Roland Schulz
c
lan
g
: un
d
efined-reinterpret-cast, comma, extra
-
semi
commit
|
commitdiff
|
tree
2018-07-11
Roland Schulz
Fix custom buil
d
t
y
p
es
with
cmake
3
.
11
commit
|
commitdiff
|
tree
2018-07-11
Roland Schulz
Clang w
a
rn
i
n
g
s
commit
|
commitdiff
|
tree
2018-07-11
Mar
k
Abraham
Split TopologyInform
a
t
i
o
n into its ow
n
hea
d
er
commit
|
commitdiff
|
tree
2018-07-08
M
a
rk A
b
raham
Clarify the impl
e
mentat
i
o
n
of se
l
e
c
tion
-
o
fpdb output
commit
|
commitdiff
|
tree
2018-07-06
Mark Abra
h
am
Fix warnings in int
e
rnal x
d
r cod
e
commit
|
commitdiff
|
tree
2018-07-06
Mar
k
Abraham
Merge "
M
erge re
l
ease-2018
i
n
t
o ma
s
ter"
commit
|
commitdiff
|
tree
2018-07-06
Roland
S
chulz
Fix
A
VX_512_KNL
commit
|
commitdiff
|
tree
2018-07-04
Roland Schulz
Fix ManageLm
f
it
commit
|
commitdiff
|
tree
2018-07-03
R
ola
n
d Schulz
C
h
ange ArrayRef::size_type to si
g
n
ed
commit
|
commitdiff
|
tree
next