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Removed support for multiple entries in mdp files
2016-12-15
Mark
A
bra
h
am
R
e
moved support fo
r
mult
i
ple e
n
tries in m
d
p f
i
le
s
commit
|
commitdiff
|
tree
2016-12-09
Mark Abraham
Fix l
o
g
i
c of TRR reading
commit
|
commitdiff
|
tree
2016-12-09
Mark Abraham
Remove nxframe f
r
om t_t
r
xstat
u
s
commit
|
commitdiff
|
tree
2016-12-08
Mark
Abraham
Consol
i
date files
s
upporti
n
g TNG file I/O
commit
|
commitdiff
|
tree
2016-12-07
Mark A
b
raham
M
e
rge branch release-
2
016
commit
|
commitdiff
|
tree
2016-12-07
Mark
A
br
a
ham
Fix memory han
d
l
ing i
n
gmx
d
ump of TNG files
commit
|
commitdiff
|
tree
2016-12-05
Mark
Abr
a
ham
Remo
v
e undue n
a
r
r
owin
g
of in
t
e
ger
in TNG read
i
n
g
commit
|
commitdiff
|
tree
2016-12-01
Mark
A
braham
Add INSTA
L
L-dev to aid pe
o
ple
doing unusual builds
commit
|
commitdiff
|
tree
2016-12-01
Mark Abraha
m
Fix minor trjconv bug
commit
|
commitdiff
|
tree
2016-11-23
Mark Abraham
Stop
i
nclu
d
ing tn
g
_io_fw
d
.
h
commit
|
commitdiff
|
tree
2016-11-16
Mark Abraham
Enhanced
A
rrayRef
commit
|
commitdiff
|
tree
2016-11-16
Mark Abraham
Creat
e
d
pa
d
de
d
vector
.
h
commit
|
commitdiff
|
tree
2016-11-16
Mark Abraham
Remove unimplemented g
m
x trjca
t
-vel
commit
|
commitdiff
|
tree
2016-10-31
Mark Ab
r
a
h
a
m
Merge b
r
anch release-2016
commit
|
commitdiff
|
tree
2016-10-31
Mark Abra
h
am
Merge branch release-2016
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraha
m
Bumped versi
o
n to prepare for next patch
r
elease
commit
|
commitdiff
|
tree
2016-10-28
Mark Ab
r
aham
Ver
s
ion
2
016
.
1
commit
|
commitdiff
|
tree
2016-10-21
Mar
k
Abraham
U
p
d
ate install guide
commit
|
commitdiff
|
tree
2016-10-21
Mark Abraha
m
Up
d
a
t
e c
p
pcheck s
u
ppo
r
t to 1
.
76
.
1
commit
|
commitdiff
|
tree
2016-10-19
Mark A
b
r
a
ham
Upgrade
c
o
verage matrix
.
commit
|
commitdiff
|
tree
2016-10-18
Ma
r
k Abraham
Fix SIMD suggest
i
on for
V
M
X
commit
|
commitdiff
|
tree
2016-10-12
Mark
Abraham
Mak
e
regressiontes
t
s update
r
b
ui
l
d
w
ork for
m
a
ster
.
.
.
commit
|
commitdiff
|
tree
2016-10-11
Mark Abraha
m
Updat
e
for FF
T
W 3
.
3
.
5
commit
|
commitdiff
|
tree
2016-10-10
Mark Abrah
a
m
Merge "Merge branch rele
a
se-2016"
commit
|
commitdiff
|
tree
2016-10-09
Mark Abra
h
am
Merge bran
c
h release-2016
commit
|
commitdiff
|
tree
2016-10-07
Mark Ab
r
ah
a
m
Add
script for Jenkins regres
s
i
o
ntest upd
a
te j
o
b
commit
|
commitdiff
|
tree
2016-10-03
M
ark Ab
r
aham
Merge bran
c
h release-
5
-
1
into release-2016
commit
|
commitdiff
|
tree
2016-10-03
Mark Abraha
m
Replace use of
d
eprecated r
e
addir_r
commit
|
commitdiff
|
tree
2016-09-12
Mark Abraham
Preliminar
y
clean
up
of NV
M
L code
commit
|
commitdiff
|
tree
2016-09-08
Mark Abraham
Mer
g
e branch
rele
a
se-
5
-1
i
nto releas
e
-2016
commit
|
commitdiff
|
tree
2016-09-08
Mark
A
braha
m
Bumpe
d
patch
n
umber to prep
a
re for f
u
tur
e
5
.
1
.
5 release
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Vers
i
on 5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark
A
braham
Removed
H
I
S
1 from
o
p
lsaa and charmm definiti
o
ns
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Fix L
Y
N charges in amber03
commit
|
commitdiff
|
tree
2016-09-07
Mark Ab
r
aham
Fi
x
amber03 HI
P
charges
commit
|
commitdiff
|
tree
2016-09-06
M
a
r
k
A
braham
Work a
r
ou
n
d
glibc 2
.
23 with
CUDA
commit
|
commitdiff
|
tree
2016-08-27
Mar
k
Abraham
Stop using gmx_f
a
tal
in grompp
commit
|
commitdiff
|
tree
2016-08-24
Mark Abraham
Remove hacks for
o
utdated BlueGene support
commit
|
commitdiff
|
tree
2016-08-15
M
a
rk
Abraham
Merge branch
re
l
ease
-
2
0
1
6
commit
|
commitdiff
|
tree
2016-08-15
M
ark Abraham
Fixes for BG/Q p
l
atform files and instal
l
g
u
ide
commit
|
commitdiff
|
tree
2016-08-12
Mark Abraham
B
u
m
p nu
m
b
er to prepa
r
e for first patch r
e
lease
commit
|
commitdiff
|
tree
2016-08-04
Mark Abraham
Version 2016
commit
|
commitdiff
|
tree
2016-07-29
M
a
rk Abr
a
ham
I
m
prove handling of gmock and gcc
6
commit
|
commitdiff
|
tree
2016-07-29
Mar
k
Abraham
Merge branch release-5-1 into release-201
6
commit
|
commitdiff
|
tree
2016-07-28
Mark Abraham
Add toolc
h
ain flags
f
or SSE2 co
m
pilati
o
n
commit
|
commitdiff
|
tree
2016-07-21
Mark Abraham
Bumped
patch
n
u
mber to prepare for future 5
.
1
.
4
r
e
lease
commit
|
commitdiff
|
tree
2016-07-14
Ma
r
k Ab
r
ah
a
m
F
i
x issues with using int for nu
m
ber
of steps
commit
|
commitdiff
|
tree
2016-07-13
Mark Ab
r
aham
Vers
i
on 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
Mark A
b
ra
h
am
Merge bra
n
ch release-20
1
6
commit
|
commitdiff
|
tree
2016-07-12
Mark Abraham
Fix trr magic number re
a
ding
commit
|
commitdiff
|
tree
2016-07-11
Mar
k
Ab
r
aha
m
F
i
x gmx m
d
run -
m
embed -ntmpi
-
1
commit
|
commitdiff
|
tree
2016-07-11
M
ark Abraham
Fix
r
e
g
ress
i
ontest
d
ownloa
d
m
d
5
s
um
commit
|
commitdiff
|
tree
2016-07-09
Mark Ab
r
aham
First 2016 rele
a
se candidate
commit
|
commitdiff
|
tree
2016-07-08
Ma
r
k Abraham
M
e
rge bra
n
ch release-5-1
in
t
o
rele
a
se-2016
commit
|
commitdiff
|
tree
2016-07-08
Mark
Abr
a
ham
Simplify SIMD co
m
p
i
l
e
r
flag cons
t
ruction
commit
|
commitdiff
|
tree
2016-07-07
Mark Abraham
Mov
e
cons
i
stency check for number o
f
threads
commit
|
commitdiff
|
tree
2016-07-07
Mark Abra
h
am
Fix buil
d
if libcuda is f
o
und but nvc
c
is not
commit
|
commitdiff
|
tree
2016-07-04
Mark A
b
raham
Fixes fo
r
Power
7
big
-
endian
commit
|
commitdiff
|
tree
2016-07-01
Mark A
b
r
ah
a
m
Fix
use
of
_POSIX_THREAD*
commit
|
commitdiff
|
tree
2016-06-30
M
a
rk Abraham
Merg
e
br
a
nch release-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-06-29
M
ark
A
braham
Refa
c
tor
s
ysconf chec
k
i
n
g
commit
|
commitdiff
|
tree
2016-06-29
Mark Abrah
a
m
W
o
rk around gl
i
bc 2
.
23 with CUDA
commit
|
commitdiff
|
tree
2016-06-28
M
a
rk Abraham
Upda
t
e
to include a gcc 6
.
1 confi
g
uration
commit
|
commitdiff
|
tree
2016-06-28
M
ark Abraham
Fix S
I
MD con
f
iguration
m
anagem
e
nt
commit
|
commitdiff
|
tree
2016-06-27
Mark Abraham
Removed unne
c
ess
a
ry
i
nter-
s
i
m
u
lation
s
ignalling
commit
|
commitdiff
|
tree
2016-06-27
Mark Ab
r
aham
Mer
g
e
b
ranch release-5-1 into rele
a
se-2016
commit
|
commitdiff
|
tree
2016-06-23
Ma
r
k Abraham
Me
r
g
e
b
ranch relea
s
e-2016
commit
|
commitdiff
|
tree
2016-06-23
Ma
r
k Abraham
Allo
w
use of ext
e
rnal lmfit package
commit
|
commitdiff
|
tree
2016-06-23
Mark Abraham
P
revent us
e
of
m
drun -ma
x
h -mul
t
i
commit
|
commitdiff
|
tree
2016-06-22
Ma
r
k Abraham
F
ix configur
a
tion-time cpuin
f
o code
commit
|
commitdiff
|
tree
2016-06-22
Mark
Abra
h
am
Merge branch rel
e
ase-
5
-
1
into rel
e
ase-2016
commit
|
commitdiff
|
tree
2016-06-22
Mark
Abraham
Adjust and documen
t
C++11 compiler tests
commit
|
commitdiff
|
tree
2016-06-20
M
a
rk Abraham
Upda
t
e pre-
s
u
b
mi
t
m
atrix contents
commit
|
commitdiff
|
tree
2016-06-19
M
ark Abraham
I
mprove docs
f
or lin
k
in
g
st
d
l
ibc++ needed by icc
commit
|
commitdiff
|
tree
2016-06-17
Mark Abraham
M
erge b
r
anch release-
5
-1 in
t
o re
l
ea
s
e-2016
commit
|
commitdiff
|
tree
2016-06-17
M
a
rk Abraham
F
ix mul
t
i-sim + DD + simple d
i
stance
restrain
t
s
commit
|
commitdiff
|
tree
2016-06-10
M
ark Abr
a
h
a
m
Find python for docs
b
uil
d
qu
i
et
l
y
commit
|
commitdiff
|
tree
2016-06-08
Mark Abrah
a
m
Merge branch
r
elease-5-
1
in
t
o re
l
ease-2016
commit
|
commitdiff
|
tree
2016-06-07
Mar
k
A
b
raham
R
e
-
add s
u
p
port for linking aga
i
n
s
t exter
n
al TinyXML-2
commit
|
commitdiff
|
tree
2016-06-07
Mark Abra
h
am
Upda
t
e
s
to documentat
i
on
commit
|
commitdiff
|
tree
2016-06-02
M
a
rk Ab
r
ah
a
m
Fi
x
compati
b
ility w
i
th older CMake
commit
|
commitdiff
|
tree
2016-06-02
Mark Abraham
Make more CMake var
i
ables advanced
commit
|
commitdiff
|
tree
2016-06-02
Mark Abraham
Ignore
s
tderr when detecting
S
IMD a
n
d
b
uild i
n
fo
commit
|
commitdiff
|
tree
2016-05-31
Mark Ab
r
a
ham
Fix refere
n
c
e
to
vmd
i
o
.
c
to be vm
d
io
.
cpp
commit
|
commitdiff
|
tree
2016-05-31
Mar
k
Ab
r
aham
Second 2
0
16 beta relea
s
e
commit
|
commitdiff
|
tree
2016-05-29
Mark Abraham
Si
m
pl
i
fied and updated OpenCL compil
a
t
ion
commit
|
commitdiff
|
tree
2016-05-27
Mark Abraham
Fix readin
g
of
bonded tab
l
es
commit
|
commitdiff
|
tree
2016-05-26
M
ark Abraham
New quote
commit
|
commitdiff
|
tree
2016-05-26
Mark
A
bra
h
a
m
Merge
b
ranch
r
elease-2016
commit
|
commitdiff
|
tree
2016-05-12
M
a
rk Abraham
Merge
branch relea
s
e-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-05-12
Mark Abrah
a
m
GROMACS 2016 beta1 rel
e
ase
commit
|
commitdiff
|
tree
2016-05-10
Ma
r
k
A
braham
Bump
cl
a
ng
stati
c
a
n
a
l
y
zer to version 3
.
8
commit
|
commitdiff
|
tree
2016-05-10
Mark Abraham
Minor update to sphinx depende
n
cy
commit
|
commitdiff
|
tree
2016-05-10
Mark
A
braham
F
a
c
i
litate linking with
libcxx
commit
|
commitdiff
|
tree
2016-05-08
Mark A
b
raham
Fixes f
o
r
c
l
ang
3
.
7
on Powe
r
PC
commit
|
commitdiff
|
tree
2016-05-08
Mark
A
br
a
ham
F
i
x constants, units and
convers
i
o
n
fact
o
rs
commit
|
commitdiff
|
tree
2016-04-27
Mark Abraham
Merge b
r
anc
h
release-5-1
commit
|
commitdiff
|
tree
2016-04-19
Mark A
b
ra
h
a
m
Replace lib
x
m
l2
w
ith
t
in
y
xml2 for use in
t
e
s
t
code
commit
|
commitdiff
|
tree
2016-04-19
Mark
A
braham
Fix parse_digits_from_string
commit
|
commitdiff
|
tree
2016-04-19
M
a
rk Abr
a
ham
Fix mdp
l
abel generation
commit
|
commitdiff
|
tree
next