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GROMACS 2020 release candidate
2019-12-20
Pa
u
l
B
auer
G
ROMACS 2020 relea
s
e
candidate
commit
|
commitdiff
|
tree
2019-12-19
Paul Bauer
Fix reg
r
essionte
s
ts f
a
ili
n
g with ctest
commit
|
commitdiff
|
tree
2019-12-18
Paul Bauer
Add ability to set
OMP
a
nd tMPI th
r
ead f
o
r
c
test
commit
|
commitdiff
|
tree
2019-12-18
Paul B
a
uer
Ignore
build host for
CI builds
commit
|
commitdiff
|
tree
2019-12-17
Paul Bau
e
r
T
est par
a
l
l
e
l mpi only w
i
th openmp
commit
|
commitdiff
|
tree
2019-12-17
Pa
u
l B
a
u
er
Set correct dependency for doc
b
uild on gmxapi
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Fix
compi
l
er warning abou
t
extra ;
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
T
hird be
t
a release of GROMACS
202
0
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Revert "En
a
ble GPU update with DD when GPU comm features
.
.
.
commit
|
commitdiff
|
tree
2019-12-03
Paul Ba
u
er
Fix n
i
ghtly build by correc
t
ly defining
s
everal
commit
|
commitdiff
|
tree
2019-12-02
Paul Bauer
S
e
t
update to run o
n
GPU by
de
f
aul
t
if possible
commit
|
commitdiff
|
tree
2019-12-01
Paul Bauer
Use
D
OI for citing
i
n reference manual
s
ection
commit
|
commitdiff
|
tree
2019-11-29
P
aul Bauer
Fix un
a
ligned a
c
cess with
AVX512
commit
|
commitdiff
|
tree
2019-11-29
Paul Bauer
Fix build error without thread or regular
m
pi
commit
|
commitdiff
|
tree
2019-11-28
P
a
ul Bauer
C
h
eck fo
r
us
i
ng correct hwloc headers
and runtime
commit
|
commitdiff
|
tree
2019-11-28
Paul B
a
ue
r
Fix
p
ost
s
ub
m
it
commit
|
commitdiff
|
tree
2019-11-26
Pa
u
l Bauer
Fix unused
v
ariable wa
r
ning in ew
a
ld
c
ode
commit
|
commitdiff
|
tree
2019-11-20
Paul
B
auer
Merge 'origin/rel
e
as
e
-201
9
' into r
e
lease-2020
commit
|
commitdiff
|
tree
2019-11-14
Paul
Bauer
Fix
f
ormatting e
r
r
o
r
commit
|
commitdiff
|
tree
2019-11-13
Paul Bau
e
r
Add build t
o
run clang
-
format update on Jenkins
commit
|
commitdiff
|
tree
2019-11-12
Paul B
a
uer
I
n
d
ic
a
te
w
hich
v
ersions a
r
e no longer supported
commit
|
commitdiff
|
tree
2019-11-07
Paul Bauer
A
pply c
l
a
ng-
f
ormat to source
tre
e
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
Add build for clang-f
o
r
m
a
t
commit
|
commitdiff
|
tree
2019-11-04
Paul
Bauer
Split up
s
ource cod
e
fo
r
m
a
tting script
s
commit
|
commitdiff
|
tree
2019-11-01
Pa
u
l
Ba
u
er
Second beta release of
G
ROMA
C
S 202
0
commit
|
commitdiff
|
tree
2019-11-01
Paul Bauer
Prep
a
re for
2
020 beta 2
commit
|
commitdiff
|
tree
2019-11-01
P
aul Bauer
Add
v
alidation of t
a
rball bu
i
lds
commit
|
commitdiff
|
tree
2019-10-31
Pau
l
Bau
e
r
Use type of explicit size i
n
i
nmemoryserializer
commit
|
commitdiff
|
tree
2019-10-29
Paul Bauer
Mer
g
e
"Mer
g
e bran
c
h 'r
e
lease-2019' into mas
t
er"
commit
|
commitdiff
|
tree
2019-10-29
Paul Bauer
Merg
e
b
ranch 'release-2019' into master
commit
|
commitdiff
|
tree
2019-10-18
P
a
ul B
a
uer
Use
clang-tidy
-
8
commit
|
commitdiff
|
tree
2019-10-15
Paul Baue
r
Fix bu
g
in preprocessin
g
commit
|
commitdiff
|
tree
2019-10-11
P
a
ul Ba
u
er
Ad
d
h
e
lper
to re
u
se g
e
n
e
rated TPR f
i
les in testin
g
commit
|
commitdiff
|
tree
2019-10-10
P
aul Bauer
B
a
sic
p
opulation of simulation
wo
r
kload
commit
|
commitdiff
|
tree
2019-10-02
Paul B
a
uer
Fix failures in clang
-
8
nightly buil
d
commit
|
commitdiff
|
tree
2019-10-02
Paul Bauer
Prepare for 2019
.
5
commit
|
commitdiff
|
tree
2019-10-02
Paul Ba
u
e
r
GROM
A
CS vers
i
on 2019
.
4
commit
|
commitdiff
|
tree
2019-10-01
P
au
l
Bauer
Fix chain
I
D handling i
n
make_nd
x
commit
|
commitdiff
|
tree
2019-09-26
Pau
l
Bauer
Reve
r
t "Remo
v
e update
f
lag again"
commit
|
commitdiff
|
tree
2019-09-25
Paul Ba
u
e
r
GROMAC
S
2
0
20
first beta rel
e
ase
commit
|
commitdiff
|
tree
2019-09-24
Paul Bau
e
r
Add test for n
o
append
commit
|
commitdiff
|
tree
2019-09-24
Paul Bau
e
r
Merge branch r
e
lease-201
9
int
o
master
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
Read in TPR char buffer as vector
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
Add r
e
l
e
ase notes for
modular simul
a
tor
commit
|
commitdiff
|
tree
2019-09-23
Paul Bauer
Fix is
s
ues w
h
en PME
r
ank
r
e
quest becomes negative
commit
|
commitdiff
|
tree
2019-09-23
P
a
ul Bauer
C
han
g
e
M
PI
s
etup to communicate TPR as buffer
commit
|
commitdiff
|
tree
2019-09-22
Paul Bau
e
r
Remo
v
e
u
pdate fl
a
g again
commit
|
commitdiff
|
tree
2019-09-19
Paul
Bauer
Ad
d
b
as
i
c interface to
r
un u
p
date on GPU
commit
|
commitdiff
|
tree
2019-09-19
Paul Bauer
S
plit up do_tpx_body functions
commit
|
commitdiff
|
tree
2019-09-18
Paul Baue
r
Read TPR file body i
n
b
u
ffer
commit
|
commitdiff
|
tree
2019-09-18
Paul Bau
e
r
Fi
x
MSVC warning
commit
|
commitdiff
|
tree
2019-09-17
P
a
ul Bauer
Add deprecation not
e
for 32 bit
commit
|
commitdiff
|
tree
2019-09-16
P
au
l
Bau
e
r
Formatt
i
ng fixes for ref
e
r
ence manual
commit
|
commitdiff
|
tree
2019-09-13
Pa
u
l Bauer
Fix nigh
t
ly
f
a
ilures
commit
|
commitdiff
|
tree
2019-09-13
Paul Ba
u
er
Add list of unsu
p
ported functions in 202
0
commit
|
commitdiff
|
tree
2019-09-11
P
au
l
Bau
e
r
Remove -sub optio
n
from trjconv
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
Add
m
issing gmxap
i
re
q
uireme
n
ts
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
B
a
sic t
o
olchain
t
o facilitate GMXAPI b
u
ild
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
Disable fal
s
e positive warni
n
g in
I
C
C
a
nd MSVC
commit
|
commitdiff
|
tree
2019-09-10
Paul Bauer
Add indication on how to enab
l
e ImageMagick convert
commit
|
commitdiff
|
tree
2019-09-10
Paul Bauer
Fix nightly
b
uild
commit
|
commitdiff
|
tree
2019-09-10
Paul Bauer
A
d
d me
t
hod to extra
c
t
c
lus
t
ers f
r
o
m
tra
j
ectory
commit
|
commitdiff
|
tree
2019-09-09
Paul Bauer
Add gmx conv
e
rt-trj
commit
|
commitdiff
|
tree
2019-08-28
Paul
B
a
u
e
r
F
i
x return value
commit
|
commitdiff
|
tree
2019-08-28
P
a
ul Bauer
H
av
e
selections available for mdrun only
commit
|
commitdiff
|
tree
2019-08-28
P
a
ul
Bauer
Change to
l
e
r
ance
f
or normal mode
tests
commit
|
commitdiff
|
tree
2019-08-26
Paul Bauer
Remove section
c
heck
i
ng ap
i
le
v
e
l
commit
|
commitdiff
|
tree
2019-08-26
Paul Bauer
R
e
mov
e
in
s
tall
e
d headers fr
o
m CMake
commit
|
commitdiff
|
tree
2019-08-23
Pa
u
l Bauer
Remo
v
es checker for
i
nstalled
files
commit
|
commitdiff
|
tree
2019-08-09
Paul Bauer
Ad
d
conver
s
ion from le
g
a
cy to modern m
a
tr
i
x type
commit
|
commitdiff
|
tree
2019-08-05
Pau
l
Bauer
A
dd replac
e
men
t
s for p
b
c e
n
umerations
commit
|
commitdiff
|
tree
2019-08-05
Paul
B
auer
Add fre
e
function
to convert matr
i
x
type
commit
|
commitdiff
|
tree
2019-08-01
Pa
u
l
Bauer
Merge release-201
9
into master
commit
|
commitdiff
|
tree
2019-07-30
Pau
l
Bauer
Add wrapper
f
o
r
outputa
d
ap
t
er m
e
t
hods
commit
|
commitdiff
|
tree
2019-07-24
Paul Baue
r
Fix doxygen in
c
oordianteio file
s
commit
|
commitdiff
|
tree
2019-07-24
Pau
l
B
auer
A
dd outp
u
tadapters
(
3
/3
)
commit
|
commitdiff
|
tree
2019-07-18
P
aul Bauer
Extend MDLogge
r
levels
commit
|
commitdiff
|
tree
2019-07-17
Pa
u
l
Bauer
M
ove me
t
hods o
u
t from trjconv
commit
|
commitdiff
|
tree
2019-07-09
Paul Bauer
Fix link
t
o
acpype repository
commit
|
commitdiff
|
tree
2019-07-09
P
a
ul Bauer
Fix postsubmit
commit
|
commitdiff
|
tree
2019-07-08
P
a
ul Bauer
Fix issues found by clang-t
i
dy 7
commit
|
commitdiff
|
tree
2019-07-02
P
aul Bauer
Fix bug in gmx
x
pm
2
ps
commit
|
commitdiff
|
tree
2019-06-20
Pau
l
Bau
e
r
Use ISerializer for T
P
R file IO
commit
|
commitdiff
|
tree
2019-06-19
Paul Ba
u
er
S
plit tpr h
e
a
der r
e
ading re
a
ding from tpr bo
d
y
commit
|
commitdiff
|
tree
2019-06-18
Pau
l
Bauer
Fix
gmx dump
commit
|
commitdiff
|
tree
2019-06-18
P
aul Bauer
E
xtend ISerial
i
zer
f
unctional
i
t
y
commit
|
commitdiff
|
tree
2019-06-14
P
a
ul Bauer
Prep
a
re for 2019
.
4
commit
|
commitdiff
|
tree
2019-06-14
Pa
u
l Baue
r
Ver
s
ion 2019
.
3
commit
|
commitdiff
|
tree
2019-06-14
Pa
u
l
B
auer
M
erge branch release-2018 into
release-2019
commit
|
commitdiff
|
tree
2019-06-12
Paul B
a
u
e
r
Fix
q
s
ort not being
d
efin
e
d on A
p
p
le C
l
ang
commit
|
commitdiff
|
tree
2019-06-11
P
a
ul B
a
uer
Fix re
s
idu
e
and molecule indexin
g
i
n
s
e
lections
commit
|
commitdiff
|
tree
2019-06-11
P
a
u
l
B
auer
E
xte
n
d
i
nformation for gmxcpp s
y
n
t
ax
e
rror
.
commit
|
commitdiff
|
tree
2019-06-11
Pa
u
l Bauer
Add che
c
k for too
m
a
ny grid points in h
b
ond
commit
|
commitdiff
|
tree
2019-05-29
Paul Bauer
Version 2018
.
7
commit
|
commitdiff
|
tree
2019-05-27
Paul Bauer
Add mor
e
info
f
o
r wr
o
ng line endin
g
s
commit
|
commitdiff
|
tree
2019-05-24
Paul Bau
e
r
F
i
x PQR formatting
commit
|
commitdiff
|
tree
2019-05-24
Paul
Bau
e
r
F
ix membrane embedding
commit
|
commitdiff
|
tree
2019-05-23
Paul Bauer
Add check for
all
o
cating to
o
ma
n
y interactions
commit
|
commitdiff
|
tree
2019-05-13
P
a
ul Bauer
Pre
p
a
r
e
for 2018
.
7
commit
|
commitdiff
|
tree
2019-05-13
Pa
u
l Bauer
Fix
m
ath formatting in r
e
f
e
re
n
c
e
manu
a
l
commit
|
commitdiff
|
tree
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