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GROMACS version 2019.4
2019-10-02
P
aul Bauer
GROMACS version 20
1
9
.
4
commit
|
commitdiff
|
tree
2019-10-01
Paul Bauer
Fix chain ID handli
n
g in ma
k
e
_
n
dx
commit
|
commitdiff
|
tree
2019-07-09
Paul
B
aue
r
Fix link t
o
acpype reposi
t
ory
commit
|
commitdiff
|
tree
2019-07-08
Paul Ba
u
er
Fix
i
ssues fo
u
nd b
y
clang-tidy 7
commit
|
commitdiff
|
tree
2019-07-02
Pa
u
l Bauer
Fix bug in
gmx
x
pm2p
s
commit
|
commitdiff
|
tree
2019-06-14
Pa
u
l Bauer
Prepare fo
r
2019
.
4
commit
|
commitdiff
|
tree
2019-06-14
Paul Bauer
Version 2
0
19
.
3
commit
|
commitdiff
|
tree
2019-06-14
Pau
l
B
a
uer
Merge branc
h
release-2018 into releas
e
-201
9
commit
|
commitdiff
|
tree
2019-06-12
Pa
u
l
B
au
e
r
Fix
qsort not
b
ei
n
g
d
efined on
A
p
ple Clang
commit
|
commitdiff
|
tree
2019-06-11
Paul Bauer
Fix resid
u
e
a
nd
m
olec
u
le inde
x
ing
in sele
c
tions
commit
|
commitdiff
|
tree
2019-06-11
Paul
B
a
ue
r
Extend
information for gmxcpp
s
ynta
x
e
r
ror
.
commit
|
commitdiff
|
tree
2019-06-11
Paul Bauer
Add ch
e
ck
f
or to
o
many grid points
in
hbond
commit
|
commitdiff
|
tree
2019-05-29
P
aul Bauer
Version 2018
.
7
commit
|
commitdiff
|
tree
2019-05-27
Paul Bauer
Add more
info for wr
o
ng li
n
e e
n
dings
commit
|
commitdiff
|
tree
2019-05-24
Paul
B
auer
Fix
PQR fo
r
matting
commit
|
commitdiff
|
tree
2019-05-24
Pa
u
l Ba
u
er
Fix membrane em
b
edding
commit
|
commitdiff
|
tree
2019-05-23
Paul Bauer
Ad
d
check
f
or
allocating
too m
a
ny
inter
a
ctions
commit
|
commitdiff
|
tree
2019-05-13
P
aul Bauer
Pre
p
ar
e
f
o
r
2
018
.
7
commit
|
commitdiff
|
tree
2019-05-02
P
a
ul
B
a
uer
Fix FPE in do_steep
commit
|
commitdiff
|
tree
2019-04-16
Paul Bauer
Prepare for
v
ers
i
on 2019
.
3
commit
|
commitdiff
|
tree
2019-04-16
Paul
Bau
e
r
Version
2019
.
2
commit
|
commitdiff
|
tree
2019-04-16
Paul Bauer
F
i
x
off-by-o
n
e
e
rror in gm
x
cluster
commit
|
commitdiff
|
tree
2019-04-04
P
au
l
Bauer
Fix segmentation
fault with simulated annealing
commit
|
commitdiff
|
tree
2019-03-12
Paul Bauer
Fi
x
formatting
e
rror in user guid
e
reference
commit
|
commitdiff
|
tree
2019-03-06
P
a
ul Baue
r
Add error wh
e
n manual ca
n
n
o
t be bui
l
t
commit
|
commitdiff
|
tree
2019-02-20
Paul Bauer
V
ersio
n
2018
.
6
commit
|
commitdiff
|
tree
2019-02-20
Paul Bauer
Fix release no
t
es formatting
commit
|
commitdiff
|
tree
2019-02-19
Paul Bauer
P
r
e
pa
r
e f
o
r 20
1
9
.
2
commit
|
commitdiff
|
tree
2019-02-19
Paul Bauer
Cha
n
ge icc-18
t
o
no-hwl
o
c
commit
|
commitdiff
|
tree
2019-02-15
Paul
B
auer
Version 2019
.
1
commit
|
commitdiff
|
tree
2019-02-15
Paul
B
au
e
r
Fix t
u
ne_pme
commit
|
commitdiff
|
tree
2019-02-13
Paul Bauer
Move simu
l
ated temper
i
n
g default setting
commit
|
commitdiff
|
tree
2019-01-24
Paul
Bauer
Change
gcov to ru
n
on bs-m
i
c
commit
|
commitdiff
|
tree
2019-01-23
Paul Bauer
C
hange gc
o
v
t
o run
o
n bs-
m
ic
commit
|
commitdiff
|
tree
2019-01-22
Paul Ba
u
e
r
Prepare fo
r
2018
.
6
commit
|
commitdiff
|
tree
2019-01-22
Paul
B
auer
Version 2018
.
5
commit
|
commitdiff
|
tree
2019-01-16
P
aul Bauer
Fix memory
l
e
a
k in solvate
commit
|
commitdiff
|
tree
2019-01-07
Paul Bauer
Remove DOI en
t
ries when not on
r
el
e
ase patch
commit
|
commitdiff
|
tree
2018-12-31
Pa
u
l
B
auer
Prepare fo
r
2
0
19
.
1
commit
|
commitdiff
|
tree
2018-12-31
P
a
ul Bauer
GROMACS 201
9
release
commit
|
commitdiff
|
tree
2018-12-31
Paul Bauer
Merge branch
release-2018 int
o
releas
e
-2019
commit
|
commitdiff
|
tree
2018-12-27
Paul
B
auer
Document OpenCL timer
i
s
sue
.
commit
|
commitdiff
|
tree
2018-12-22
Paul Bauer
Fix mdrun -nb GPU o
n
n
o
n-gpu builds
commit
|
commitdiff
|
tree
2018-12-17
Paul Bau
e
r
Add m
a
trix entry
t
o test external FFTW bui
l
d
commit
|
commitdiff
|
tree
2018-12-17
Paul
B
a
uer
Fix FFTW build
commit
|
commitdiff
|
tree
2018-12-17
Paul Bauer
Copy para
l
lelisati
o
n
i
n
fo from o
l
d w
e
bpage
commit
|
commitdiff
|
tree
2018-12-17
Paul Ba
u
er
Merge
b
ranch r
e
leas
e
-2018 into
r
e
lease
-
2019
commit
|
commitdiff
|
tree
2018-12-14
P
a
ul Bauer
G
R
OMACS 2019 Relea
s
e
c
andi
d
a
te
commit
|
commitdiff
|
tree
2018-12-11
Pau
l
Bauer
Properly check for MSVC in
b
uild scri
p
t
commit
|
commitdiff
|
tree
2018-12-10
Paul Baue
r
Disable
g
m
xapi
by defaul
t
commit
|
commitdiff
|
tree
2018-12-10
Paul B
a
uer
Make rel
e
ase not
e
s
html only
commit
|
commitdiff
|
tree
2018-12-10
Paul Bau
e
r
Change toctree depth in
P
D
F manual
commit
|
commitdiff
|
tree
2018-12-03
Paul
Bauer
Fix energy history read
i
ng
commit
|
commitdiff
|
tree
2018-11-30
Pau
l
Bauer
Re
c
r
eate flowchar
t
figure
commit
|
commitdiff
|
tree
2018-11-29
P
a
ul Ba
u
er
More fix
e
s f
o
r
ImageMagick test script
commit
|
commitdiff
|
tree
2018-11-29
Pau
l
Bauer
Fix energ
y
history reading
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
Make Imagem
a
gick availab
i
lity
more visible
commit
|
commitdiff
|
tree
2018-11-29
Pau
l
B
a
u
er
Fix
r
efer
e
nce manu
a
l
image
s
izes
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
Fix referenc
e
man
u
al doc build
commit
|
commitdiff
|
tree
2018-11-28
Paul
Bauer
Fix
g
cc-
8
warn
i
ngs
commit
|
commitdiff
|
tree
2018-11-26
Paul
B
auer
Fix
newline pri
n
ting in
-v o
u
t
put
commit
|
commitdiff
|
tree
2018-11-22
Paul Baue
r
Prepar
e
for 2019 release candidate
commit
|
commitdiff
|
tree
2018-11-22
Paul Bauer
GROMACS 2019 th
i
rd beta release
commit
|
commitdiff
|
tree
2018-11-21
Paul Bauer
Merge branch r
e
lease-2018 int
o
relea
s
e-2019
commit
|
commitdiff
|
tree
2018-11-15
Paul Bauer
R
efine FindSphinx
commit
|
commitdiff
|
tree
2018-11-15
Paul Bauer
Rework GMXAPI tests
commit
|
commitdiff
|
tree
2018-11-12
P
a
ul Bauer
Update
t
o prepa
r
e for 20
1
8
.
5 point rel
e
ase
commit
|
commitdiff
|
tree
2018-11-12
Paul Ba
u
er
Version 2018
.
4
commit
|
commitdiff
|
tree
2018-11-08
Pau
l
Bauer
Give error w
h
en rerun
with identical
file n
a
mes
commit
|
commitdiff
|
tree
2018-11-08
Paul Bauer
Is
s
u
e fat
a
l
er
r
or i
f
c
h
e
ckpoint does not
suit the
.
tpr
commit
|
commitdiff
|
tree
2018-11-08
Paul Bauer
A
ctu
a
lly fi
x
gmx helix segmentati
o
n fault
commit
|
commitdiff
|
tree
2018-11-07
Paul Ba
u
er
Mark new cmake variables
ad
v
a
n
ced
commit
|
commitdiff
|
tree
2018-11-07
Paul
Bauer
Add global
dire
c
tory for simulation test inp
u
ts
commit
|
commitdiff
|
tree
2018-11-06
Paul Bauer
Fix w
r
ong branch for regressiontest
s
commit
|
commitdiff
|
tree
2018-11-06
Paul Bauer
Prepa
r
e for beta3
commit
|
commitdiff
|
tree
2018-11-06
Pa
u
l Bauer
GRO
M
ACS
2
01
9
se
c
o
n
d beta release
commit
|
commitdiff
|
tree
2018-11-05
P
a
ul Bauer
Fi
x
non ascii characters in manual refe
r
e
n
ces
commit
|
commitdiff
|
tree
2018-11-05
Paul Bauer
Make QM/MM code a
l
ways compile
commit
|
commitdiff
|
tree
2018-11-05
Paul Bauer
Give mo
r
e inf
o
when
trying
to bui
l
d manual
commit
|
commitdiff
|
tree
2018-11-05
Paul Bau
e
r
Fix formatting
i
s
sue
commit
|
commitdiff
|
tree
2018-11-01
Pa
u
l Ba
u
e
r
P
r
o
perly d
e
fine Bromine in amber for
c
efields
commit
|
commitdiff
|
tree
2018-10-31
Paul Bauer
Add equation numbers in reference manual
commit
|
commitdiff
|
tree
2018-10-30
Paul Bauer
Change Table of contents depth
commit
|
commitdiff
|
tree
2018-10-26
Paul Bauer
Fix link formatting in developer m
a
nual
commit
|
commitdiff
|
tree
2018-10-26
Paul Bauer
Update us
e
r
documentat
i
on
overview
commit
|
commitdiff
|
tree
2018-10-25
Paul Bauer
Change doc
b
uild witho
u
t
image c
o
n
v
ersio
n
commit
|
commitdiff
|
tree
2018-10-24
Paul Bauer
U
p
date QM g
a
ussian inte
r
face
commit
|
commitdiff
|
tree
2018-10-24
Pa
u
l Bauer
Fix
MPI w/o
M
PI_IN_PL
A
C
E
commit
|
commitdiff
|
tree
2018-10-22
P
a
u
l
Bauer
Pre
p
are f
o
r beta 2
commit
|
commitdiff
|
tree
2018-10-22
Pau
l
B
a
uer
GROMACS 2019 first beta releas
e
commit
|
commitdiff
|
tree
2018-10-18
Paul Bauer
Remove unuse
d
files i
n
d
o
cs/manual
commit
|
commitdiff
|
tree
2018-10-18
Pau
l
B
a
uer
Fix segme
n
tation
f
aul
t
in gmx helix
commit
|
commitdiff
|
tree
2018-10-11
Pa
u
l B
a
u
er
Add short securi
t
y no
t
ice
commit
|
commitdiff
|
tree
2018-10-10
Paul
Bauer
Incl
u
d
e
doi strings from zenodo
dur
i
ng
r
e
l
e
ase
commit
|
commitdiff
|
tree
2018-10-10
Pa
u
l Bauer
Wro
n
g name fo
r
report-methods tool
commit
|
commitdiff
|
tree
2018-10-08
Paul Bau
e
r
Work
a
round for ICC
p
ost
s
u
bmit bu
g
commit
|
commitdiff
|
tree
2018-10-03
Paul Bauer
Change accepta
b
le precision in minimize
r
test
commit
|
commitdiff
|
tree
2018-10-03
Paul B
a
ue
r
Disable GM
X
API w
h
e
n only
b
u
i
ldin
g
mdrun
commit
|
commitdiff
|
tree
2018-10-02
P
a
ul B
a
uer
F
i
x include formatting in
gmxap
i
commit
|
commitdiff
|
tree
2018-10-01
Paul Bauer
Cha
n
ge get_atom
_
in
d
ex
t
o return int
commit
|
commitdiff
|
tree
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