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separated .rst documentation of dihedral PCA and hydrogen-bonds
2019-02-08
Thom
a
s Ullmann
se
p
arated
.
rst documentation of dihedra
l
PCA and hydrog
e
n
.
.
.
commit
|
commitdiff
|
tree
2019-02-07
C
hristian Blau
md
s
pan - add bracket
o
perat
o
r slicing
commit
|
commitdiff
|
tree
2019-02-07
Roland
S
chul
z
Reve
r
t
s
i
ze to be
unsigned
for A
r
rayRef
commit
|
commitdiff
|
tree
2019-02-06
P
a
ul
Bauer
Re
f
actor t_hac
k
b
l
ock
commit
|
commitdiff
|
tree
2019-02-04
Ro
l
a
n
d
S
chulz
Rename all
source files fro
m
- t
o
_
for consist
e
ncy
.
commit
|
commitdiff
|
tree
2019-02-04
Roland Schulz
Fix cmake p
o
licy warning
commit
|
commitdiff
|
tree
2019-01-28
Roland S
c
hulz
Resolve C++14 TODOs
commit
|
commitdiff
|
tree
2019-01-28
Mark Abr
a
ham
Bump CUDA requirement to 9
.
0
commit
|
commitdiff
|
tree
2019-01-26
Roland
S
chulz
Fix c
l
ang warning
commit
|
commitdiff
|
tree
2019-01-25
Roland Schulz
R
e
q
uire C++14
commit
|
commitdiff
|
tree
2019-01-25
M
a
r
k Ab
r
aham
Require
clang 3
.
6
commit
|
commitdiff
|
tree
2019-01-25
Mark Ab
r
aham
Fix p
o
st-submi
t
build
commit
|
commitdiff
|
tree
2019-01-25
Mar
k
Ab
r
aham
B
u
mp required
g
c
c compiler to
5
.
1
commit
|
commitdiff
|
tree
2019-01-25
Mark
A
b
raha
m
Use native
cmake C++
1
1 su
p
port
commit
|
commitdiff
|
tree
2019-01-24
Paul Bauer
Chan
g
e gcov to run on
b
s
-
mic
commit
|
commitdiff
|
tree
2019-01-23
R
o
land
Schulz
R
e
name gmx Variant t
o
Any
commit
|
commitdiff
|
tree
2019-01-23
Christian Blau
Multidimensional d
a
ta in canoni
c
al
l
ayout
.
commit
|
commitdiff
|
tree
2019-01-23
Pa
u
l Bau
e
r
Introduce s
t
ring comparison
f
unction
commit
|
commitdiff
|
tree
2019-01-22
Berk Hess
Ad
d
utility meth
o
d to
NbnxnPairli
s
tGpu
commit
|
commitdiff
|
tree
2019-01-22
Berk
H
es
s
Remove
now usused
GPU
alloc/free func
t
ions
commit
|
commitdiff
|
tree
2019-01-22
Berk Hess
Convert NbnxnPair
l
istGpu to C++
commit
|
commitdiff
|
tree
2019-01-22
M
a
rk Abr
a
ham
Remove i
n
it_md and improve init_em
commit
|
commitdiff
|
tree
2019-01-22
Ch
r
is
t
o
ph Junghans
gmxManageLmfit
.
cm
a
ke:
e
n
f
o
rce usage
of
7
.
0
commit
|
commitdiff
|
tree
2019-01-21
Szilárd Páll
Add CUDA
C
C 7
.
5 (Turing) support with nvcc
commit
|
commitdiff
|
tree
2019-01-21
Berk Hes
s
Convert
nbnxn
_
a
tomdat
a
_
t to C++
commit
|
commitdiff
|
tree
2019-01-21
Pa
u
l Bauer
Refa
c
to
r
Residu
e
Types
commit
|
commitdiff
|
tree
2019-01-18
P
aul Bauer
C
h
ang
e
one gmx_mtop
_
t atom
l
oop t
o
C
+
+
commit
|
commitdiff
|
tree
2019-01-18
Mark Abraha
m
Remove ctest secti
o
n called
s
i
mple
commit
|
commitdiff
|
tree
2019-01-18
M
.
Eric Irrga
n
g
Remov
e
.
travi
s
.
yml Travis
-
CI c
o
nf
i
g file
.
commit
|
commitdiff
|
tree
2019-01-17
Paul B
a
uer
Change ResidueTypes to c
l
ass
commit
|
commitdiff
|
tree
2019-01-16
M
a
rk Abrah
a
m
M
i
grat
e
tes
t
configura
t
ion o
f
f bs_mac
commit
|
commitdiff
|
tree
2019-01-16
Mark Abraha
m
Remove several un
n
ec
e
ssary things
commit
|
commitdiff
|
tree
2019-01-16
B
erk Hess
Rename Ho
s
tVector to Pa
d
dedHostV
e
ctor
commit
|
commitdiff
|
tree
2019-01-15
Mark Abraham
Rev
e
rt
e
d standard Ex
t
erna
l
Proj
e
ct for FFT
W
dow
n
load
commit
|
commitdiff
|
tree
2019-01-15
Roland Schulz
Require cmake
3
.
9
.
6
commit
|
commitdiff
|
tree
2019-01-15
Paul Bauer
Remove raw p
o
int
e
r
s in i
n
de
x
handl
i
ng
commit
|
commitdiff
|
tree
2019-01-14
K
evin
B
o
y
d
Partial conv
e
rsion of gmx msd to
s
td::
v
e
c
tor
commit
|
commitdiff
|
tree
2019-01-14
Paul B
a
u
e
r
Refact
o
r AtomPropert
i
e
s
into C
+
+
commit
|
commitdiff
|
tree
2019-01-13
Kevin Boyd
Add gromp
p
check for
u
sage of "define" field in mdp
commit
|
commitdiff
|
tree
2019-01-11
P
aul Bauer
Make AtomProperties class w
i
th Impl
commit
|
commitdiff
|
tree
2019-01-11
Mark
A
braham
Use enum c
l
as
s
for gro
m
pp dir
e
ctive
s
commit
|
commitdiff
|
tree
2019-01-11
Mark Abraham
Fix ty
p
o i
n
releas
e
n
o
tes
commit
|
commitdiff
|
tree
2019-01-11
Mark Abr
a
h
a
m
A
dd
h
elper function
a
l
ity
f
or
safer enumer
a
tions
commit
|
commitdiff
|
tree
2019-01-11
D
a
vid van der
Spoel
Added low-le
v
el tests for
improper
d
ihedrals
.
commit
|
commitdiff
|
tree
2019-01-10
M
ark Abraham
Add more c
h
ecks for division
b
y
zero
commit
|
commitdiff
|
tree
2019-01-10
B
erk
H
ess
Spli
t
nbnxn_atomdata_init()
commit
|
commitdiff
|
tree
2019-01-10
Berk Hess
Ch
a
nge grid pointers in nbnxn search
t
o
refe
r
ences
commit
|
commitdiff
|
tree
2019-01-10
Berk Hess
Split nbnxn_list_work_t and
c
h
a
n
ge to C++
commit
|
commitdiff
|
tree
2019-01-10
Paul Baue
r
A
dd mtop co
m
pa
r
ison f
u
nction
commit
|
commitdiff
|
tree
2019-01-10
Berk Hess
U
s
e std::ve
c
tor in NbnxnPairlistCpu
commit
|
commitdiff
|
tree
2019-01-09
Mark Abraham
Fix eioNa
m
e
s
commit
|
commitdiff
|
tree
2019-01-09
Berk Hess
Fix gcc-8 release warni
n
gs in
tng_io
commit
|
commitdiff
|
tree
2019-01-09
Berk Hess
Added DefaultInitializationAllocato
r
commit
|
commitdiff
|
tree
2019-01-09
Kevin
B
oyd
Clean up
PME load balancing s
t
ruc
t
commit
|
commitdiff
|
tree
2019-01-07
M
a
rk
Abraham
Finish r
e
moving gr
o
up-
s
cheme all-vs
-
a
l
l
support
commit
|
commitdiff
|
tree
2019-01-04
Berk Hess
S
pli
t
n
b
n
x
n pairlist type
s
f
or
C
PU and GPU
commit
|
commitdiff
|
tree
2019-01-04
Ber
k
Hes
s
Re
p
lace NBNXN
_
CPU
_
CLU
S
TER_I_SIZE b
y
c_n
b
nxnCpuIClust
e
rS
i
ze
commit
|
commitdiff
|
tree
2019-01-04
Pau
l
B
auer
C
hange g
m
x
_local
t
op_t to C++
commit
|
commitdiff
|
tree
2019-01-04
Szilárd Páll
Fix formatting wa
r
n
i
n
g
commit
|
commitdiff
|
tree
2019-01-04
Christ
o
ph Ju
n
g
h
ans
gmxMa
n
ageLmfit
.
cmake
:
enforce usage
o
f 7
.
0
commit
|
commitdiff
|
tree
2018-12-30
Davi
d
van der Sp
o
el
I
mplemented
n
ati
v
e normal mo
d
e
a
n
alys
i
s t
e
sts
.
commit
|
commitdiff
|
tree
2018-12-27
Ke
v
in Boyd
R
emove unu
s
ed function
declarations in update
.
h
commit
|
commitdiff
|
tree
2018-12-22
Paul Ba
u
er
Fix
mdrun -nb GPU
o
n non-gpu
bui
l
ds
commit
|
commitdiff
|
tree
2018-12-22
Mar
k
Abraham
Fix
u
nus
e
d parameter warning
commit
|
commitdiff
|
tree
2018-12-22
Aleksei Iupino
v
Add
a
sanit
y
check for
O
pen
C
L
devices
commit
|
commitdiff
|
tree
2018-12-22
Jiannan Liu
M
issing factor o
f
2 in cos-acceleration
commit
|
commitdiff
|
tree
2018-12-11
Paul Bauer
Properly check
for MSV
C
in b
u
ild scrip
t
commit
|
commitdiff
|
tree
2018-12-11
Szilárd Páll
Tweak the bonded GPU energy c
o
py/wait o
p
erat
i
ons
commit
|
commitdiff
|
tree
2018-12-11
Berk Hess
Fix update groups with
2
D/3D DLB
commit
|
commitdiff
|
tree
2018-12-11
Berk He
s
s
Mak
e
large PME grids work on GPU
commit
|
commitdiff
|
tree
2018-12-11
Berk Hess
D
o
cumen
t
mdrun
mdp option modification
commit
|
commitdiff
|
tree
2018-12-10
Pascal M
e
r
z
Failproo
f
signal co
n
version
commit
|
commitdiff
|
tree
2018-12-10
P
au
l
Bauer
Make
r
e
l
ease notes html on
l
y
commit
|
commitdiff
|
tree
2018-12-10
Paul Ba
u
er
Change toctree
depth in PDF manual
commit
|
commitdiff
|
tree
2018-12-09
M
a
rk Abraham
F
ix POWER8 and POWER9 bui
l
d
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
More
fixes for ImageMagic
k
tes
t
scr
i
pt
commit
|
commitdiff
|
tree
2018-11-29
Mag
n
us Lundborg
Make pull w
i
th
CO
M
from
previou
s
step work with MPI
commit
|
commitdiff
|
tree
2018-11-29
M
ark Abraham
Remove
d
erronous manu
a
l var
i
able handling
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
F
ix reference m
a
nual image sizes
commit
|
commitdiff
|
tree
2018-11-29
Paul
Bauer
F
ix r
e
ference ma
n
ua
l
doc build
commit
|
commitdiff
|
tree
2018-11-28
P
a
ul Baue
r
Fix g
c
c-8 warnings
commit
|
commitdiff
|
tree
2018-11-28
Mark Abra
h
am
Introduce GpuBonded
commit
|
commitdiff
|
tree
2018-11-27
Szilárd Páll
Add
ARMP
L
support
t
o
admi
n
scri
p
t
commit
|
commitdiff
|
tree
2018-11-27
Szi
l
árd P
á
ll
Add tweak
s
to support AR
M
PL for FF
T
s
commit
|
commitdiff
|
tree
2018-11-26
Paul
B
auer
Fix newl
i
ne printing i
n
-v output
commit
|
commitdiff
|
tree
2018-11-22
Mark Abraham
Mer
g
e "Merge branch '
r
elease-2019'"
commit
|
commitdiff
|
tree
2018-11-20
Mark Abraham
Par
t
ial rever
t
of "Fix inefficient
s
hell minim
i
z
a
tion"
commit
|
commitdiff
|
tree
2018-11-20
Mark Abraham
Merge "Merge r
e
lease-201
9
into master"
commit
|
commitdiff
|
tree
2018-11-15
Paul Bauer
Refine
F
i
ndSphinx
commit
|
commitdiff
|
tree
2018-11-15
M
.
Eric Irrga
n
g
Note GMX_
E
NABLE_CCACHE in b
u
ild
s
yst
e
m docs
.
commit
|
commitdiff
|
tree
2018-11-15
Mark Abraham
Fix checkpoint restart
o
f tpr
w
i
th infin
i
t
e ste
p
c
o
unt
commit
|
commitdiff
|
tree
2018-11-15
Paul Bauer
R
e
work GMXAPI
tests
commit
|
commitdiff
|
tree
2018-11-15
Mark Abraham
Relax arbitrary
t
o
lerance
o
n rerun
t
est
commit
|
commitdiff
|
tree
2018-11-14
Mark Abraham
F
ix OpenCL
m
dru
n
from
i
nstalled p
a
th
commit
|
commitdiff
|
tree
2018-11-11
V
i
a
cheslav
B
o
l
nykh
Fixing segfault in parallel
MiMiC QM/M
M
runs
commit
|
commitdiff
|
tree
2018-11-11
David
v
a
n der
Spoe
l
Fix entropy calculation in gmx anaei
g
commit
|
commitdiff
|
tree
2018-11-09
David van
d
er Spoel
Chan
g
e
get_atom_index to
all
o
w
m
ultipl
e
mol
e
cules
.
commit
|
commitdiff
|
tree
2018-11-08
Paul Ba
u
er
Issue fatal
e
rr
o
r if
ch
e
c
kpoint does not s
u
it
the
.
tpr
commit
|
commitdiff
|
tree
2018-11-08
Mark Abraham
Pragma
w
arnin
g
suppre
s
si
n
s
for
icc+win
d
ows
commit
|
commitdiff
|
tree
2018-11-07
Pau
l
Bauer
Mark new
c
m
ake
v
a
riables advanced
commit
|
commitdiff
|
tree
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