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Added option to gmx nmeig to print ZPE.
2018-09-11
David v
a
n
der Spoe
l
Ad
d
ed optio
n
to gmx nmeig to print
ZPE
.
commit
|
commitdiff
|
tree
2018-09-11
Mark Abrah
a
m
Replace readConformation with To
p
ology
I
nformati
o
n
commit
|
commitdiff
|
tree
2018-09-11
Pascal Merz
Added trivial c
o
n
s
t qualifiers
commit
|
commitdiff
|
tree
2018-09-11
Pascal Me
r
z
In
i
tia
l
ize
t
otal_vir
and pr
e
s
i
n
i
nit_md
commit
|
commitdiff
|
tree
2018-09-10
Roland Schulz
Re
p
lace
r
ounding using int(x+0
.
5) with roundToInt
commit
|
commitdiff
|
tree
2018-09-10
Roland Sch
u
l
z
Add round
T
oInt
commit
|
commitdiff
|
tree
2018-09-09
Mark Abr
a
ha
m
C
h
ange TopologyInformat
i
o
n
imp
l
ement
a
tion
commit
|
commitdiff
|
tree
2018-09-09
Paul Bauer
Remove macro for grou
p
type i
n
t
opology
commit
|
commitdiff
|
tree
2018-09-07
Mark
A
b
raham
F
i
x
g
ro
m
pp me
m
ory leaks
commit
|
commitdiff
|
tree
2018-09-07
Roland
S
c
h
ulz
c
lang-tidy: ov
e
r
r
ide
commit
|
commitdiff
|
tree
2018-09-07
Mag
n
us
L
u
n
dbor
g
Check
q
perturbation
when PME
on GPU is tested
commit
|
commitdiff
|
tree
2018-09-06
Roland Schu
l
z
H
ost
A
lloc
a
t
o
r: Remove un
n
e
cessary templa
t
e
commit
|
commitdiff
|
tree
2018-09-06
Rol
a
nd S
c
hulz
Re
m
ove
pin
/
unpin
f
r
om HostAlloc
a
tor
commit
|
commitdiff
|
tree
2018-09-05
Paul Bauer
C
ha
n
g
es to documentation
build s
c
ri
p
t
commit
|
commitdiff
|
tree
2018-08-30
Paul Bauer
More fixes from clang-tidy-7
commit
|
commitdiff
|
tree
2018-08-30
C
hristian Blau
S
t
ore essentia
l
dynamics pa
r
ameters as vecto
r
s
i
nstead
.
.
.
commit
|
commitdiff
|
tree
2018-08-30
Mark
A
braham
Update t
e
sti
n
g matrices for coverage and speed
commit
|
commitdiff
|
tree
2018-08-29
Mark
Abraham
Merge br
a
nch release-2018
commit
|
commitdiff
|
tree
2018-08-29
Berk He
s
s
R
e
f
actor wal
l
potential calcul
a
tion
commit
|
commitdiff
|
tree
2018-08-29
Roland Sch
u
lz
Use mo
r
e
c
onst in hardwaretop
o
l
ogy
commit
|
commitdiff
|
tree
2018-08-29
R
oland Schulz
Fix clang-tidy build wi
t
h li
b
std
c
++
>
= 7
commit
|
commitdiff
|
tree
2018-08-29
Mark Abrah
a
m
Move
clang-tid
y
build
commit
|
commitdiff
|
tree
2018-08-28
M
a
rk Abraham
Fi
x
more c
l
ang-tidy i
s
sues
commit
|
commitdiff
|
tree
2018-08-28
Szilárd Pá
l
l
Quiet
cmake
about cl
F
FT
n
o
t
f
o
u
nd after fir
s
t
r
un
commit
|
commitdiff
|
tree
2018-08-28
b
o
ristim
Updates to gmx clus
t
er
commit
|
commitdiff
|
tree
2018-08-28
Roland Schulz
Add hard limit for line
l
e
n
gth
commit
|
commitdiff
|
tree
2018-08-27
Mark Abraham
Fix use of nullptr
commit
|
commitdiff
|
tree
2018-08-27
Paul Bauer
T
ransfer in
f
ormation fr
o
m old how-to s
e
ction
commit
|
commitdiff
|
tree
2018-08-27
R
ol
a
nd Sch
u
l
z
Enab
l
e mor
e
clang
-
tidy c
h
ecks
f
o
r
new
c
ode
commit
|
commitdiff
|
tree
2018-08-24
Mark A
b
r
a
ham
Fix buil
d
w
i
thout TNG
commit
|
commitdiff
|
tree
2018-08-24
Ma
r
k Abra
h
am
Merge branch release-2018
commit
|
commitdiff
|
tree
2018-08-22
P
aul B
a
ue
r
Fix trjconv w
h
e
n
runni
n
g
w
i
thout a struct
u
re file
commit
|
commitdiff
|
tree
2018-08-22
Mark Abraha
m
Fix handling
of counter r
e
se
t
s
commit
|
commitdiff
|
tree
2018-08-22
Joe Jordan
Fix pdb2gmx -
c
ha
i
nsep
commit
|
commitdiff
|
tree
2018-08-21
Mark Abraham
Re-imp
l
emented mdrun -reru
n
test
s
commit
|
commitdiff
|
tree
2018-08-21
Mark Abra
h
am
Fix
as
s
e
rtions for
SD update
commit
|
commitdiff
|
tree
2018-08-21
Christian Blau
Add test f
o
r
s
tructur
a
l similarity measures rms
d
an
d
.
.
.
commit
|
commitdiff
|
tree
2018-08-20
Berk Hess
Ref
a
ctor cal
c
_verlet_buffer_size()
commit
|
commitdiff
|
tree
2018-08-20
Szilárd Pál
l
D
i
s
able single compil
a
t
i
o
n
u
nit with
C
UDA 9
.
0
commit
|
commitdiff
|
tree
2018-08-20
Berk Hess
F
i
x
V
erlet b
u
ffer
est
i
mate with BD
commit
|
commitdiff
|
tree
2018-08-20
Ber
k
Hess
Fi
x
asser
t
i
o
n
failure
in CG
commit
|
commitdiff
|
tree
2018-08-20
Berk Hess
Really fix CG w
i
t
h
multiple domain
s
commit
|
commitdiff
|
tree
2018-08-19
Rola
n
d Schul
z
Fi
x
simd-t
e
st
commit
|
commitdiff
|
tree
2018-08-18
Rolan
d
Schulz
readabil
i
t
y
-
impl
i
cit-bool-conversio
n
2/2
commit
|
commitdiff
|
tree
2018-08-18
Roland Schulz
Enable clang tidy/war
n
in
g
s
f
or tests
commit
|
commitdiff
|
tree
2018-08-14
Paul Bauer
Up
d
a
ted l
i
nks in user guide
commit
|
commitdiff
|
tree
2018-08-14
Rola
n
d Schulz
Fix int/bool bugs
commit
|
commitdiff
|
tree
2018-08-14
J
oe Jo
r
dan
Add chainsep and m
e
rge
t
ests
f
or pdb2gmx
commit
|
commitdiff
|
tree
2018-08-14
M
a
r
k Abr
a
ha
m
Fix enforced rotation
energy output
commit
|
commitdiff
|
tree
2018-08-12
Roland Schu
l
z
Ad
d
_real
u
se
r
def
i
ned literal
commit
|
commitdiff
|
tree
2018-08-08
Christian Blau
Local at
o
m sets in rotat
i
o
n
a
l
p
ulling
.
commit
|
commitdiff
|
tree
2018-08-08
Roland Schulz
2/3 of old-style
c
a
s
ti
n
g
commit
|
commitdiff
|
tree
2018-08-07
Paul Bauer
Remove dupl
i
ca
t
e e
n
try for Doxygen fr
o
m
d
e
v manual
commit
|
commitdiff
|
tree
2018-08-07
Christian Blau
Local ato
m
sets in
compEL / ion swapping code
.
commit
|
commitdiff
|
tree
2018-08-07
Roland Sch
u
lz
Fix clang-tidy MPI warnings
commit
|
commitdiff
|
tree
2018-08-06
R
oland Schulz
Change g
m
x_bool from int
t
o
b
ool
commit
|
commitdiff
|
tree
2018-08-06
Roland
Schulz
Disable FPE for GCC 7
.
* with optimizations
commit
|
commitdiff
|
tree
2018-08-05
Ma
r
k Abra
h
am
Reform enf
o
rc
e
d rota
t
ion working data
commit
|
commitdiff
|
tree
2018-08-04
R
o
land Schulz
c
lang-t
i
dy: mo
d
ernize make-uni
q
ue/sh
a
red
commit
|
commitdiff
|
tree
2018-08-04
Christian B
l
au
Spli
t
e
sse
n
tial dyn
a
mic
s
reading routine
commit
|
commitdiff
|
tree
2018-08-01
M
.
Eric I
r
rgang
Remove e
x
traneous git
i
gnor
e
line
.
commit
|
commitdiff
|
tree
2018-07-31
Mar
k
Abraham
C
lean up input
r
ec structs
commit
|
commitdiff
|
tree
2018-07-30
S
zilár
d
Páll
Move ou
t
OpenCL
device utils fro
m
v
e
ctype ops
commit
|
commitdiff
|
tree
2018-07-30
Aleksei Iupin
o
v
Remove
hard
c
oded
w
arp_
s
ize
=
= 32 assumption from PME GPU
commit
|
commitdiff
|
tree
2018-07-30
M
ark A
b
raham
Fix CG with m
u
ltiple
d
o
mains
commit
|
commitdiff
|
tree
2018-07-30
Ro
l
and Sc
h
u
l
z
D
isable FPEs at
e
nd of
r
unner
commit
|
commitdiff
|
tree
2018-07-30
P
aul Bauer
F
ix bfac
t
or o
u
tput
commit
|
commitdiff
|
tree
2018-07-29
Szilár
d
Páll
Correction
s
t
o
the user guide
mdrun perf section
commit
|
commitdiff
|
tree
2018-07-18
B
e
rk
H
ess
Apply local a
t
om sets in
pull c
o
de
commit
|
commitdiff
|
tree
2018-07-18
M
ark
Abraham
Fix
p
r
e-s
u
bm
i
t matrix
commit
|
commitdiff
|
tree
2018-07-17
Mark
A
b
r
aham
Upda
t
e clang
s
tatic analyzer to version 6
commit
|
commitdiff
|
tree
2018-07-17
Joe Jordan
change gmx_bool to bool in g
m
x
p
repro
c
ess
commit
|
commitdiff
|
tree
2018-07-17
Ch
r
istian Blau
Local atom set handling during simulations
.
commit
|
commitdiff
|
tree
2018-07-16
Roland
S
c
h
ulz
Fix Windo
w
s+Intel
commit
|
commitdiff
|
tree
2018-07-16
Ch
r
i
stian Bl
a
u
A
dd Local
A
tomS
e
t for han
d
l
ing a
t
om indices
.
commit
|
commitdiff
|
tree
2018-07-16
Mark Abraham
U
pd
a
ted infrastructure for comparing
mdrun
output in
.
.
.
commit
|
commitdiff
|
tree
2018-07-16
Roland Schulz
Warn for t
y
pe misma
t
c
h fo
r
gmx printf li
k
e fu
n
cti
o
ns 1/3
commit
|
commitdiff
|
tree
2018-07-16
Mark
A
br
a
ham
R
e
placement for pdb2gmx tests
commit
|
commitdiff
|
tree
2018-07-16
Ro
l
and Schulz
Enable debug
F
P
excepti
o
n
s
without TPI, not
wit
h
TPI
commit
|
commitdiff
|
tree
2018-07-12
Roland Schulz
F
ix at
t
rib
u
te usage
commit
|
commitdiff
|
tree
2018-07-11
Roland Schul
z
clang
:
u
ndefined
-
reint
e
rpret
-
cast, comm
a
, extr
a
-semi
commit
|
commitdiff
|
tree
2018-07-11
R
o
land S
c
hulz
Fix
custom build t
y
pes with cmake 3
.
11
commit
|
commitdiff
|
tree
2018-07-11
Rola
n
d Schulz
Clang w
a
rnings
commit
|
commitdiff
|
tree
2018-07-11
Mark Abraham
Split Topo
l
ogyI
n
f
ormation into its own header
commit
|
commitdiff
|
tree
2018-07-08
M
ark Abraham
C
larify
the i
m
ple
m
entation of selection -o
f
p
db output
commit
|
commitdiff
|
tree
2018-07-06
Mark Abraha
m
Fix warnings i
n
i
n
ternal xdr code
commit
|
commitdiff
|
tree
2018-07-06
Mark Abra
h
am
Merge "
M
erge rele
a
se-20
1
8 into m
a
ster"
commit
|
commitdiff
|
tree
2018-07-06
Roland Schulz
Fix A
V
X_512_KNL
commit
|
commitdiff
|
tree
2018-07-04
R
o
l
a
n
d
S
ch
u
lz
Fix Mana
g
eLmfit
commit
|
commitdiff
|
tree
2018-07-03
Roland S
c
hulz
Change ArrayRef
:
:size
_
type t
o
sig
n
ed
commit
|
commitdiff
|
tree
2018-07-03
Berk Hess
Con
v
ert gm
x
_ha
s
h_t
t
o
C++
commit
|
commitdiff
|
tree
2018-07-03
R
o
l
a
n
d
S
chulz
cl
a
ng-tidy: misc-mi
s
placed-wideni
n
g-cast
commit
|
commitdiff
|
tree
2018-07-03
R
ola
n
d Sc
h
ulz
clang-tidy: mis
c
-misplaced-const
commit
|
commitdiff
|
tree
2018-07-03
B
e
r
k
H
ess
Lo
c
a
l
ize varia
b
les
i
n dd_
r
e
d
i
stribute_cg
(
)
commit
|
commitdiff
|
tree
2018-07-02
Berk
H
ess
Con
v
ert DD DLB cell
s
ize handling to
C++
commit
|
commitdiff
|
tree
2018-07-01
Roland Schul
z
Enabl
e
c
lang-tidy Nul
l
D
er
e
fer
e
nce
commit
|
commitdiff
|
tree
2018-07-01
Roland Sc
h
u
lz
clang-tidy: readability
-
no
n
-const-paramet
e
r (2/2)
commit
|
commitdiff
|
tree
2018-07-01
Berk Hess
Removed sma
l
loc
.
h from many DD file
s
commit
|
commitdiff
|
tree
2018-06-30
Roland
S
chul
z
clang-t
i
dy
:
mi
s
c-
s
t
r
ing-compare+perf-value-param
commit
|
commitdiff
|
tree
2018-06-29
Roland Sch
u
l
z
cla
n
g-tidy: readability-n
o
n
-
const-parameter (1/2)
commit
|
commitdiff
|
tree
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