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separated .rst documentation of dihedral PCA and hydrogen-bonds
2019-02-08
Thomas Ullmann
separated
.
rst
d
o
c
um
e
ntation of dihedral PCA and hydrogen
.
.
.
commit
|
commitdiff
|
tree
2019-02-07
Christian B
l
au
mdspan - add bra
c
ket ope
r
at
o
r slicing
commit
|
commitdiff
|
tree
2019-02-07
Roland Schulz
Revert size to
b
e
u
nsigned for Arr
a
yRef
commit
|
commitdiff
|
tree
2019-02-06
Pau
l
Bauer
Refa
c
tor t_hackblock
commit
|
commitdiff
|
tree
2019-02-04
Ro
l
and Schulz
Renam
e
all source fil
e
s from
-
t
o _ for
consis
t
ency
.
commit
|
commitdiff
|
tree
2019-02-04
R
o
land Schulz
Fi
x
cmake po
l
icy warning
commit
|
commitdiff
|
tree
2019-01-28
Rol
a
nd Schu
l
z
Res
o
lve C+
+
14 T
O
DOs
commit
|
commitdiff
|
tree
2019-01-28
Mark
A
b
r
a
ham
Bump CU
D
A
r
equirement
t
o 9
.
0
commit
|
commitdiff
|
tree
2019-01-26
Roland Schulz
Fix
clang warning
commit
|
commitdiff
|
tree
2019-01-25
Roland Sc
h
ulz
Requ
i
re C++14
commit
|
commitdiff
|
tree
2019-01-25
Mark Abrah
a
m
Require clang 3
.
6
commit
|
commitdiff
|
tree
2019-01-25
M
a
r
k Abra
h
a
m
F
ix post-
s
ubmit build
commit
|
commitdiff
|
tree
2019-01-25
M
a
r
k Ab
r
aham
Bump
r
e
q
uired gcc compiler to 5
.
1
commit
|
commitdiff
|
tree
2019-01-25
Mark Abraham
Use
n
a
tive cmake C++11 support
commit
|
commitdiff
|
tree
2019-01-24
P
a
ul Bauer
Change gc
o
v to run on
bs-mic
commit
|
commitdiff
|
tree
2019-01-23
R
oland Schul
z
Rename gmx V
a
riant
t
o
A
n
y
commit
|
commitdiff
|
tree
2019-01-23
Christi
a
n
Blau
M
ultidimensional dat
a
in canonical lay
o
ut
.
commit
|
commitdiff
|
tree
2019-01-23
Paul Bauer
Introdu
c
e string
comp
a
rison function
commit
|
commitdiff
|
tree
2019-01-22
Berk Hess
A
dd utili
t
y met
h
o
d
to
NbnxnPairlistGpu
commit
|
commitdiff
|
tree
2019-01-22
Berk Hess
R
e
m
ove now ususe
d
GPU alloc/fr
e
e fu
n
ctions
commit
|
commitdiff
|
tree
2019-01-22
Berk H
e
ss
Conv
e
rt Nbnx
n
PairlistGpu
to
C++
commit
|
commitdiff
|
tree
2019-01-22
Mark Abraham
R
e
m
o
v
e init_
m
d an
d
improve ini
t
_
e
m
commit
|
commitdiff
|
tree
2019-01-22
Christoph Junghans
gmxMa
n
ageLmfit
.
c
m
ak
e
: enf
o
rce usage of 7
.
0
commit
|
commitdiff
|
tree
2019-01-21
S
z
ilárd Pá
l
l
Add CUDA C
C
7
.
5 (Tu
r
ing) su
p
p
o
rt with nvcc
commit
|
commitdiff
|
tree
2019-01-21
Ber
k
Hess
Convert nb
n
xn_
a
tomdata_t to C++
commit
|
commitdiff
|
tree
2019-01-21
Paul Bauer
Refactor ResidueTypes
commit
|
commitdiff
|
tree
2019-01-18
P
a
ul
Bauer
Ch
a
nge one gmx_mtop_t ato
m
lo
o
p
t
o
C
+
+
commit
|
commitdiff
|
tree
2019-01-18
Mark Ab
r
aham
Remove ctest s
e
ction ca
l
led simple
commit
|
commitdiff
|
tree
2019-01-18
M
.
Eric Irrgang
Remove
.
tr
a
vi
s
.
yml Travi
s
-CI config fil
e
.
commit
|
commitdiff
|
tree
2019-01-17
Pa
u
l Bauer
C
hange ResidueTypes to
class
commit
|
commitdiff
|
tree
2019-01-16
Mark A
b
ra
h
am
M
i
grate test configur
a
tion
o
ff bs_ma
c
commit
|
commitdiff
|
tree
2019-01-16
Mark Abraham
Re
m
o
ve se
v
e
r
al
u
nnecess
a
ry t
h
in
g
s
commit
|
commitdiff
|
tree
2019-01-16
Berk
Hess
Rename
Hos
t
V
e
ctor to PaddedHostVecto
r
commit
|
commitdiff
|
tree
2019-01-15
Ma
r
k Abraham
Reverted stand
a
rd Externa
l
Pro
j
ect
for FFTW d
o
wnload
commit
|
commitdiff
|
tree
2019-01-15
Roland Sc
h
ul
z
Require c
m
a
ke 3
.
9
.
6
commit
|
commitdiff
|
tree
2019-01-15
Paul Bauer
Remove raw
pointe
r
s
i
n
i
ndex handling
commit
|
commitdiff
|
tree
2019-01-14
Kevin
Boyd
Partia
l
conv
e
rsion of gmx msd t
o
std::ve
c
tor
commit
|
commitdiff
|
tree
2019-01-14
Pau
l
B
a
uer
Refac
t
or AtomP
r
oper
t
ies into C+
+
commit
|
commitdiff
|
tree
2019-01-13
Kevin Boyd
Add grompp check for usage of "define" field in m
d
p
commit
|
commitdiff
|
tree
2019-01-11
Pau
l
Bauer
Ma
k
e AtomProperti
e
s cl
a
ss wi
t
h Impl
commit
|
commitdiff
|
tree
2019-01-11
Ma
r
k
A
b
raham
Use enum cl
a
s
s
for gr
o
mpp d
i
rec
t
ives
commit
|
commitdiff
|
tree
2019-01-11
Mark
A
b
r
aham
Fi
x
ty
p
o
in relea
s
e notes
commit
|
commitdiff
|
tree
2019-01-11
Mark Abraham
Add helper functional
i
ty
for safer enumerations
commit
|
commitdiff
|
tree
2019-01-11
David van
d
er
S
poel
Ad
d
e
d low-level tests
for im
p
roper d
i
h
edral
s
.
commit
|
commitdiff
|
tree
2019-01-10
Mark Abraham
Add m
o
r
e check
s
for
d
ivision by zero
commit
|
commitdiff
|
tree
2019-01-10
Berk Hess
Split nbn
x
n_atomdat
a
_init()
commit
|
commitdiff
|
tree
2019-01-10
B
erk Hess
Chan
g
e
gr
i
d poi
n
t
e
rs in nbnxn
s
earch to references
commit
|
commitdiff
|
tree
2019-01-10
Berk Hes
s
Split
n
b
nxn_list_work_t and chan
g
e
to C++
commit
|
commitdiff
|
tree
2019-01-10
Paul Bauer
Add mtop comparison function
commit
|
commitdiff
|
tree
2019-01-10
Ber
k
Hess
Us
e
std::vector in NbnxnPairl
i
stCpu
commit
|
commitdiff
|
tree
2019-01-09
M
ark Abraham
Fix eioN
a
m
es
commit
|
commitdiff
|
tree
2019-01-09
Be
r
k
H
ess
F
ix
g
cc
-
8 release warnings in tng_io
commit
|
commitdiff
|
tree
2019-01-09
Berk Hess
Added DefaultInitializationAllocat
o
r
commit
|
commitdiff
|
tree
2019-01-09
Kevin B
o
yd
Cle
a
n up PME lo
a
d balancing s
t
ruct
commit
|
commitdiff
|
tree
2019-01-07
Mark Abrah
a
m
Finish
r
emoving
g
roup-sche
m
e
all-vs-all support
commit
|
commitdiff
|
tree
2019-01-04
Berk H
e
ss
S
plit
n
bnxn pai
r
list typ
e
s f
o
r
C
PU
and
G
PU
commit
|
commitdiff
|
tree
2019-01-04
B
e
rk Hess
Replace N
B
NXN_C
P
U
_CL
U
S
TER_I_SIZE by c_nbnxnCpuIClusterSize
commit
|
commitdiff
|
tree
2019-01-04
Paul Bau
e
r
C
h
ange
g
m
x_localtop_t t
o
C
++
commit
|
commitdiff
|
tree
2019-01-04
Szilárd
P
á
l
l
Fix format
t
ing warn
i
ng
commit
|
commitdiff
|
tree
2019-01-04
C
hristoph J
u
n
g
hans
gmxMana
g
e
Lm
f
it
.
cm
a
ke:
e
nforce
u
sage of
7
.
0
commit
|
commitdiff
|
tree
2018-12-30
David van der Spoe
l
Imp
l
e
m
e
nted
n
ative n
o
r
m
al m
o
de analysis
tes
t
s
.
commit
|
commitdiff
|
tree
2018-12-27
Kevin Bo
y
d
Remove unused
f
unctio
n
decla
r
ations in upda
t
e
.
h
commit
|
commitdiff
|
tree
2018-12-22
Paul Ba
u
er
Fix mdrun
-
nb GPU on
n
o
n
-gpu
b
u
ild
s
commit
|
commitdiff
|
tree
2018-12-22
Mar
k
A
brah
a
m
Fix unused
par
a
meter warni
n
g
commit
|
commitdiff
|
tree
2018-12-22
Aleksei Iupinov
A
d
d a
sanity check for OpenCL
d
evic
e
s
commit
|
commitdiff
|
tree
2018-12-22
Jiannan Li
u
Missing fact
o
r
of 2 in co
s
-acceleration
commit
|
commitdiff
|
tree
2018-12-11
Paul Bauer
Properly
ch
e
ck f
o
r MSVC in buil
d
scr
i
pt
commit
|
commitdiff
|
tree
2018-12-11
Szilárd Páll
T
weak th
e
bonded
G
P
U ener
g
y
copy/
w
a
i
t
op
e
rat
i
ons
commit
|
commitdiff
|
tree
2018-12-11
Be
r
k
H
ess
Fix update g
r
oups
with 2D/3D DLB
commit
|
commitdiff
|
tree
2018-12-11
Berk
H
es
s
Make
l
arge
P
ME grid
s
wor
k
o
n GPU
commit
|
commitdiff
|
tree
2018-12-11
Berk Hess
D
o
c
ument mdrun md
p
option modificati
o
n
commit
|
commitdiff
|
tree
2018-12-10
Pascal Merz
Failproof signal conversion
commit
|
commitdiff
|
tree
2018-12-10
P
a
u
l
Bauer
Make
re
l
ease
note
s
h
t
ml onl
y
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
Change t
o
ctre
e
de
p
th in PDF ma
n
ual
commit
|
commitdiff
|
tree
2018-12-09
M
a
rk A
b
raham
Fi
x
P
OWER8 a
n
d POWER9 build
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
More
fixes for
I
mageMagick test script
commit
|
commitdiff
|
tree
2018-11-29
Magnus
Lundborg
Make p
u
ll w
i
th COM fr
o
m previous st
e
p work
with MPI
commit
|
commitdiff
|
tree
2018-11-29
Mark Abraham
Re
m
o
v
ed erronous manual
vari
a
ble han
d
ling
commit
|
commitdiff
|
tree
2018-11-29
P
a
ul Bauer
F
ix referenc
e
manual image si
z
es
commit
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commitdiff
|
tree
2018-11-29
Paul Bauer
Fix referen
c
e manual doc bui
l
d
commit
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commitdiff
|
tree
2018-11-28
Pau
l
Bauer
Fix gcc-8 warnings
commit
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commitdiff
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tree
2018-11-28
M
ark A
b
raham
Int
r
odu
c
e Gp
u
Bo
n
de
d
commit
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commitdiff
|
tree
2018-11-27
Szil
á
rd Páll
Add
ARMPL support to admin scri
p
t
commit
|
commitdiff
|
tree
2018-11-27
Szilárd Pál
l
Add t
w
e
aks
t
o support ARM
P
L for FFTs
commit
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commitdiff
|
tree
2018-11-26
Pa
u
l Bauer
Fix newline printing i
n
-v output
commit
|
commitdiff
|
tree
2018-11-22
Mark
Abr
a
ham
Mer
g
e "Merge branch '
r
elea
s
e
-2019'"
commit
|
commitdiff
|
tree
2018-11-20
Mark
Abraham
Partial
r
evert o
f
"Fix
i
neff
i
cient shell minim
i
z
a
tion"
commit
|
commitdiff
|
tree
2018-11-20
M
a
r
k
Abraham
Merge "Merge release-20
1
9 into
master"
commit
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commitdiff
|
tree
2018-11-15
Paul Bauer
Ref
i
ne FindSphin
x
commit
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commitdiff
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tree
2018-11-15
M
.
E
r
ic Irrgang
Note GMX_E
N
ABLE_CCAC
H
E in build sys
t
e
m docs
.
commit
|
commitdiff
|
tree
2018-11-15
Mark Abraham
Fi
x
c
heckpoint
r
estart of tpr wit
h
infinite step count
commit
|
commitdiff
|
tree
2018-11-15
Paul Bauer
Rewo
r
k GMXAPI
t
e
sts
commit
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commitdiff
|
tree
2018-11-15
Mark Abra
h
am
Relax arbitrary
tolerance on rerun
test
commit
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commitdiff
|
tree
2018-11-14
Ma
r
k Abraham
Fix OpenC
L
mdrun from installe
d
path
commit
|
commitdiff
|
tree
2018-11-11
Viachesl
a
v Bolnykh
Fixin
g
segfa
u
l
t
in parallel MiMiC QM/M
M
runs
commit
|
commitdiff
|
tree
2018-11-11
David van der Spoel
Fix entropy calcu
l
ation in gmx anaeig
commit
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commitdiff
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tree
2018-11-09
David van der Spoel
C
h
ange g
e
t_atom_index to
allow multiple molecules
.
commit
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commitdiff
|
tree
2018-11-08
Paul B
a
uer
Issue fatal error if
checkpo
i
nt does not suit the
.
tpr
commit
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commitdiff
|
tree
2018-11-08
M
a
rk Abraham
P
r
a
gma warning s
u
pp
r
essins fo
r
ic
c
+
w
indows
commit
|
commitdiff
|
tree
2018-11-07
Paul Ba
u
er
Mark new cmake
variables advanced
commit
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commitdiff
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tree
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