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Fix gmx h2order -d option
2019-11-29
Paul B
a
ue
r
Fix build error without thr
e
ad
or reg
u
lar mpi
commit
|
commitdiff
|
tree
2019-11-28
P
a
ul
Baue
r
Check
f
or
usin
g
correct hwlo
c
headers and run
t
im
e
commit
|
commitdiff
|
tree
2019-11-28
P
aul Bauer
F
i
x post
s
ubmit
commit
|
commitdiff
|
tree
2019-11-26
Paul Bauer
Fix u
n
used vari
a
b
le
warni
n
g in ewa
l
d
code
commit
|
commitdiff
|
tree
2019-11-20
Pa
u
l Ba
u
er
Merge 'origin/release-2019'
into
rel
e
ase-2020
commit
|
commitdiff
|
tree
2019-11-14
Paul Bauer
Fix
formatt
i
ng
e
rror
commit
|
commitdiff
|
tree
2019-11-13
Pa
u
l Bauer
A
dd build to run
c
lang-format upda
t
e on Jenkins
commit
|
commitdiff
|
tree
2019-11-12
Paul Bauer
Indica
t
e
which versi
o
ns are no
lo
n
ger suppo
r
t
e
d
commit
|
commitdiff
|
tree
2019-11-07
Paul Bauer
Apply clang-format to source tree
commit
|
commitdiff
|
tree
2019-11-04
Pau
l
Baue
r
Add build for
clang-
f
ormat
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
Spli
t
u
p source c
o
de fo
r
ma
t
ting script
s
commit
|
commitdiff
|
tree
2019-11-01
Paul
B
auer
Se
c
ond b
e
ta release of GROMACS 20
2
0
commit
|
commitdiff
|
tree
2019-11-01
Paul
B
a
uer
Pre
p
ar
e
for 202
0
b
e
ta 2
commit
|
commitdiff
|
tree
2019-11-01
P
aul Ba
u
er
Add
v
ali
d
a
t
i
on of tarball build
s
commit
|
commitdiff
|
tree
2019-10-31
Paul Bau
e
r
Use type of expli
c
it siz
e
in inmemoryser
i
alizer
commit
|
commitdiff
|
tree
2019-10-29
Paul Ba
u
er
Merge
"
Merge branch 'release-201
9
' int
o
mast
e
r"
commit
|
commitdiff
|
tree
2019-10-29
Paul B
a
uer
Merge branch 'release-2019' into master
commit
|
commitdiff
|
tree
2019-10-18
Paul Bauer
U
s
e cla
n
g-tidy-8
commit
|
commitdiff
|
tree
2019-10-15
Paul B
a
uer
F
i
x bug in
preprocessing
commit
|
commitdiff
|
tree
2019-10-11
Paul
Bau
e
r
A
d
d helper to
r
euse generated
TPR files in testing
commit
|
commitdiff
|
tree
2019-10-10
P
aul Bauer
B
a
s
ic popul
a
t
i
on of sim
u
lation wor
k
load
commit
|
commitdiff
|
tree
2019-10-02
Paul
B
auer
Fix failu
r
es in clang-8 n
i
ghtly build
commit
|
commitdiff
|
tree
2019-10-02
Paul Bauer
Prepare for 2
0
19
.
5
commit
|
commitdiff
|
tree
2019-10-02
Pa
u
l
B
a
u
er
GROM
A
CS ver
s
ion 201
9
.
4
commit
|
commitdiff
|
tree
2019-10-01
P
a
ul Bauer
F
ix chain ID handlin
g
i
n make_ndx
commit
|
commitdiff
|
tree
2019-09-26
Paul Bauer
R
e
ver
t
"Remove updat
e
f
l
ag
a
g
a
in
"
commit
|
commitdiff
|
tree
2019-09-25
Paul Bauer
G
ROMACS 202
0
fi
r
st beta rele
a
se
commit
|
commitdiff
|
tree
2019-09-24
Paul Ba
u
er
Add test
f
or noa
p
pend
commit
|
commitdiff
|
tree
2019-09-24
Paul Baue
r
Merge branch
r
elease-2
0
19 into mast
e
r
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
Read in TPR char buf
f
er as ve
c
to
r
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
Add rel
e
ase notes f
o
r
modular simulato
r
commit
|
commitdiff
|
tree
2019-09-23
Pa
u
l Baue
r
Fix
issues when PME
r
ank req
u
est bec
o
m
es negative
commit
|
commitdiff
|
tree
2019-09-23
P
a
ul Bauer
Cha
n
ge MPI
setup t
o
commu
n
ic
a
te TPR as buffer
commit
|
commitdiff
|
tree
2019-09-22
Paul Bauer
Rem
o
v
e update
f
lag a
g
ain
commit
|
commitdiff
|
tree
2019-09-19
Paul Bauer
Add
ba
s
ic interfa
c
e to ru
n
u
p
d
at
e
on GPU
commit
|
commitdiff
|
tree
2019-09-19
Pa
u
l Bauer
Split u
p
do
_
tpx_bod
y
functions
commit
|
commitdiff
|
tree
2019-09-18
P
aul Bauer
Rea
d
TPR fi
l
e
body in buffer
commit
|
commitdiff
|
tree
2019-09-18
Paul Bauer
F
i
x MSVC warning
commit
|
commitdiff
|
tree
2019-09-17
Paul
Bauer
Ad
d
deprecation note for 32 bit
commit
|
commitdiff
|
tree
2019-09-16
Paul Bauer
F
o
r
m
atting
f
i
xes for reference manual
commit
|
commitdiff
|
tree
2019-09-13
P
a
ul Bau
e
r
F
ix ni
g
h
tly
f
a
ilures
commit
|
commitdiff
|
tree
2019-09-13
Paul Bau
e
r
Add list
o
f
u
nsu
p
ported functions in
2020
commit
|
commitdiff
|
tree
2019-09-11
Paul
Bauer
R
e
move -sub option
f
rom trjconv
commit
|
commitdiff
|
tree
2019-09-11
Pau
l
Bauer
Ad
d
m
i
ssing
gmxapi requirements
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
Basic
toolcha
i
n to facilitate GMX
A
PI build
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
D
i
sable false positive war
n
ing
in ICC an
d
MSVC
commit
|
commitdiff
|
tree
2019-09-10
Paul
Ba
u
er
Add ind
i
cati
o
n on
ho
w
t
o
enable ImageMagick c
o
nvert
commit
|
commitdiff
|
tree
2019-09-10
Pau
l
B
auer
Fix nightly build
commit
|
commitdiff
|
tree
2019-09-10
Paul Ba
u
er
Add me
t
hod to ext
r
act clusters from traje
c
tory
commit
|
commitdiff
|
tree
2019-09-09
Paul Bauer
Ad
d
gmx co
n
vert-trj
commit
|
commitdiff
|
tree
2019-08-28
Paul Ba
u
e
r
Fix return value
commit
|
commitdiff
|
tree
2019-08-28
Paul
B
a
uer
Hav
e
s
e
l
ections available fo
r
md
r
un only
commit
|
commitdiff
|
tree
2019-08-28
P
a
u
l Bauer
Change tolera
n
ce f
o
r no
r
mal mode t
e
sts
commit
|
commitdiff
|
tree
2019-08-26
Paul
Bauer
Remove section checking api level
commit
|
commitdiff
|
tree
2019-08-26
Paul Baue
r
R
e
move ins
t
alled
h
eaders from
C
M
a
k
e
commit
|
commitdiff
|
tree
2019-08-23
Paul Ba
u
er
Re
m
oves checker for installed file
s
commit
|
commitdiff
|
tree
2019-08-09
Paul Bauer
A
d
d conversion from legacy
t
o modern
m
atrix type
commit
|
commitdiff
|
tree
2019-08-05
Paul
B
au
e
r
Add repl
a
cements for pbc
e
numerations
commit
|
commitdiff
|
tree
2019-08-05
Paul
Bauer
A
dd free fun
c
t
i
on to
c
o
nve
r
t mat
r
ix
t
ype
commit
|
commitdiff
|
tree
2019-08-01
Paul Bauer
M
erge release-2019 int
o
m
aster
commit
|
commitdiff
|
tree
2019-07-30
Paul Bauer
Add wrapper for outputadapter methods
commit
|
commitdiff
|
tree
2019-07-24
Paul Bauer
Fix d
o
xygen in coordi
a
nteio file
s
commit
|
commitdiff
|
tree
2019-07-24
Paul Bauer
Add outputadapters (3/3)
commit
|
commitdiff
|
tree
2019-07-18
Paul Bauer
Extend MDLogge
r
levels
commit
|
commitdiff
|
tree
2019-07-17
Paul Bauer
Move meth
o
ds out from
trj
c
onv
commit
|
commitdiff
|
tree
2019-07-09
Paul
Bauer
Fi
x
link
to acpype
r
epository
commit
|
commitdiff
|
tree
2019-07-09
Paul B
a
uer
Fix pos
t
submit
commit
|
commitdiff
|
tree
2019-07-08
Paul Ba
u
er
Fix
issues
f
o
u
nd b
y
clang-tidy 7
commit
|
commitdiff
|
tree
2019-07-02
Paul Bauer
Fi
x
bug
in gmx xpm2ps
commit
|
commitdiff
|
tree
2019-06-20
Pau
l
Ba
u
er
Use ISer
i
a
l
izer for T
P
R file IO
commit
|
commitdiff
|
tree
2019-06-19
Paul
B
auer
Split tpr header reading rea
d
ing fr
o
m tpr
b
ody
commit
|
commitdiff
|
tree
2019-06-18
Paul Bauer
Fix gmx
dump
commit
|
commitdiff
|
tree
2019-06-18
Paul
Bauer
Extend
I
Serializer
functionality
commit
|
commitdiff
|
tree
2019-06-14
Paul
B
a
u
e
r
P
re
p
a
re for 2019
.
4
commit
|
commitdiff
|
tree
2019-06-14
P
a
ul Bauer
Version 2019
.
3
commit
|
commitdiff
|
tree
2019-06-14
Paul Bauer
Mer
g
e branch release-2018 in
t
o release-
2
019
commit
|
commitdiff
|
tree
2019-06-12
Paul
B
auer
Fix qs
o
r
t n
o
t being defined
o
n Appl
e
Clang
commit
|
commitdiff
|
tree
2019-06-11
Paul Bauer
Fix resi
d
ue
a
n
d molecule
inde
x
ing in selections
commit
|
commitdiff
|
tree
2019-06-11
Pau
l
Bau
e
r
Extend inf
o
rmat
i
on for gmxcp
p
syntax error
.
commit
|
commitdiff
|
tree
2019-06-11
Pa
u
l Ba
u
er
Add
check f
o
r t
o
o
m
any grid poin
t
s in hbond
commit
|
commitdiff
|
tree
2019-05-29
Paul Bau
e
r
V
ersion 2018
.
7
commit
|
commitdiff
|
tree
2019-05-27
Paul Bauer
A
dd more in
f
o for wrong
line e
n
d
i
n
gs
commit
|
commitdiff
|
tree
2019-05-24
Pau
l
Ba
u
er
Fix PQR
f
ormatting
commit
|
commitdiff
|
tree
2019-05-24
P
aul Bauer
Fi
x
membrane embedding
commit
|
commitdiff
|
tree
2019-05-23
P
aul Bauer
Add check for allocating
too
m
any
i
nteractions
commit
|
commitdiff
|
tree
2019-05-13
Paul Bauer
P
rep
a
re for 201
8
.
7
commit
|
commitdiff
|
tree
2019-05-13
Paul
B
auer
Fix
math formatti
n
g in referenc
e
manual
commit
|
commitdiff
|
tree
2019-05-10
Paul
Baue
r
Remove more manual mem
o
ry
m
a
n
agem
e
n
t
commit
|
commitdiff
|
tree
2019-05-03
Paul Bauer
Add outp
u
t
a
dapters (2
/
3)
commit
|
commitdiff
|
tree
2019-05-03
P
a
ul Bauer
Replace t_grps
w
i
t
h s
t
d::vec
t
or
commit
|
commitdiff
|
tree
2019-05-02
Paul
B
a
u
er
Add o
u
tput
a
dapters (1/3)
commit
|
commitdiff
|
tree
2019-05-02
P
a
u
l B
a
uer
A
dd buil
d
er for TrajectoryFil
e
Writer
commit
|
commitdiff
|
tree
2019-05-02
Paul Bauer
Fix FPE in do
_
st
e
ep
commit
|
commitdiff
|
tree
2019-04-26
Pau
l
Bauer
A
dd C++
c
oord
i
nate
file writing method
.
commit
|
commitdiff
|
tree
2019-04-25
P
a
u
l
Bauer
Add I
n
t
e
r
f
ace to
change coordinat
e
file info
commit
|
commitdiff
|
tree
2019-04-18
Paul
Bauer
Update
clan
g
-tidy to
c
h
e
ck for dang
l
in
g
re
f
erenc
e
s
commit
|
commitdiff
|
tree
2019-04-17
Paul
B
aue
r
Enable
printing of
k
nown issu
e
s
in command
l
in
e
commit
|
commitdiff
|
tree
2019-04-17
P
aul Bauer
Create gmx:
:
compat::string_view
commit
|
commitdiff
|
tree
2019-04-16
Paul Bauer
Re
f
actor t_pindex
commit
|
commitdiff
|
tree
2019-04-16
Paul Bauer
Prepare for
v
er
s
io
n
2019
.
3
commit
|
commitdiff
|
tree
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