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Fix clang-6 image template
2020-02-24
Paul Baue
r
F
i
x cl
a
ng-
6
imag
e
template
commit
|
commitdiff
|
tree
2020-01-29
Paul
B
auer
Work
a
round for
Git
l
ab
a
rchive size
commit
|
commitdiff
|
tree
2020-01-24
Paul Bauer
Use utf-8 for python file reading
commit
|
commitdiff
|
tree
2020-01-21
Paul Bauer
Fix
d
ocumentation error with doxygen >1
.
8
.
1
6
commit
|
commitdiff
|
tree
2020-01-17
Pau
l
Bauer
A
c
tually fix Gitlab doc build
commit
|
commitdiff
|
tree
2020-01-17
Paul
B
a
ue
r
Fix bad link in de
v
eloper doc
s
commit
|
commitdiff
|
tree
2020-01-16
Pa
u
l
Bauer
Fix nigh
t
ly b
u
ild fa
i
lure on Gi
t
lab
commit
|
commitdiff
|
tree
2020-01-13
P
a
ul B
a
uer
Revert "Exclude build-sys
t
em
files
f
rom CPack"
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
Pr
e
pare
for 2020
.
1
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
GR
O
MACS 2020
r
el
e
ase
commit
|
commitdiff
|
tree
2020-01-01
P
a
u
l Bauer
Revert
"
GROMACS
2020 r
e
lease"
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
G
R
OMACS 2020
relea
s
e
commit
|
commitdiff
|
tree
2019-12-30
Paul Bau
e
r
Fix build erro
r
with wrong n
a
m
e
from cached cmake fi
l
e
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
C
h
ange releng to give information abou
t
Gitlab
commit
|
commitdiff
|
tree
2019-12-28
Paul Baue
r
Extend info
r
m
ation for GPU
u
pd
a
te
commit
|
commitdiff
|
tree
2019-12-28
Pau
l
B
a
uer
Exclude bu
i
ld-s
y
stem fi
l
es from C
P
ack
commit
|
commitdiff
|
tree
2019-12-28
Paul B
a
uer
Remove
membed from featu
r
es
commit
|
commitdiff
|
tree
2019-12-28
Pa
u
l
B
auer
Deprecate su
p
port for A
r
mv7
commit
|
commitdiff
|
tree
2019-12-27
Paul
B
auer
Add copyright
c
heck
a
nd improve ca
c
he usage
commit
|
commitdiff
|
tree
2019-12-27
Pa
u
l Bauer
Merge ori
g
in/relea
s
e-
2
019 i
n
to rele
a
se-2020
commit
|
commitdiff
|
tree
2019-12-23
Pa
u
l
B
aue
r
A
d
d files for Gitlab CI
commit
|
commitdiff
|
tree
2019-12-23
Pau
l
Ba
u
er
P
r
e
pare for G
R
OMACS 2019
.
6
commit
|
commitdiff
|
tree
2019-12-23
Pa
u
l Bauer
GROMAC
S
version 2019
.
5
commit
|
commitdiff
|
tree
2019-12-23
Paul Ba
u
er
R
e
vert "Fix t
h
a
t tests
intended for
m
ultiple ranks
.
.
.
commit
|
commitdiff
|
tree
2019-12-20
Paul Bauer
Fix wro
n
g header in
release no
t
es
commit
|
commitdiff
|
tree
2019-12-20
P
a
ul Baue
r
GROMACS 20
2
0 r
e
l
ease candid
a
te
commit
|
commitdiff
|
tree
2019-12-19
Paul Bauer
Fix regress
i
onte
s
ts faili
n
g with
c
test
commit
|
commitdiff
|
tree
2019-12-18
Paul
B
auer
Add ab
i
lity to set OMP and tMPI
t
h
read for ct
e
st
commit
|
commitdiff
|
tree
2019-12-18
Paul Bauer
Ign
o
re build host for CI
b
u
i
l
ds
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Test p
a
rallel mpi o
n
ly with o
p
e
nmp
commit
|
commitdiff
|
tree
2019-12-17
P
a
u
l Baue
r
Set correct d
e
pe
n
dency for
d
oc
b
uild o
n
gmxapi
commit
|
commitdiff
|
tree
2019-12-17
Pau
l
Bauer
Fix compile
r
w
arni
n
g abo
u
t ext
r
a ;
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Fix
forma
t
t
ing
error
commit
|
commitdiff
|
tree
2019-12-16
Pa
u
l Bauer
Fix t
o
rsion angle calc
u
lation
commit
|
commitdiff
|
tree
2019-12-13
Paul Bau
e
r
C
h
eck
for using
correct hwloc
h
eaders
a
n
d
r
u
n
t
i
m
e
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Third beta release of
G
ROMACS 2020
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
R
e
v
ert "Enabl
e
GPU update with DD when GPU comm
f
eatures
.
.
.
commit
|
commitdiff
|
tree
2019-12-03
P
a
u
l
Bauer
Fix
night
l
y buil
d
by cor
r
e
c
t
ly defining several
commit
|
commitdiff
|
tree
2019-12-02
Pa
u
l Bau
e
r
Set update to run
o
n GP
U
by defaul
t
if possibl
e
commit
|
commitdiff
|
tree
2019-12-01
Paul
B
aue
r
Use DOI for
citin
g
in r
e
fere
n
ce manu
a
l
s
ection
commit
|
commitdiff
|
tree
2019-11-29
Paul Bauer
Fix unalig
n
ed
a
cce
s
s with AVX5
1
2
commit
|
commitdiff
|
tree
2019-11-29
Pa
u
l Baue
r
Fix build error without th
r
e
a
d or regular
mpi
commit
|
commitdiff
|
tree
2019-11-28
Paul B
a
uer
C
heck for using correct hwloc he
a
de
r
s
and r
u
ntime
commit
|
commitdiff
|
tree
2019-11-28
Paul Bauer
Fix posts
u
bmit
commit
|
commitdiff
|
tree
2019-11-26
P
aul Bauer
Fix unused variable warning
in ewald
c
ode
commit
|
commitdiff
|
tree
2019-11-20
Paul Baue
r
Merge 'origi
n
/
re
l
ease-2019' in
t
o release-2020
commit
|
commitdiff
|
tree
2019-11-14
P
a
ul B
a
uer
F
ix form
a
tting error
commit
|
commitdiff
|
tree
2019-11-13
P
aul B
a
u
e
r
A
d
d bui
l
d to
r
un c
l
ang-forma
t
update on
J
enki
n
s
commit
|
commitdiff
|
tree
2019-11-12
Pa
u
l
Bauer
Ind
i
cate
which v
e
rsi
o
ns are no l
o
nger supported
commit
|
commitdiff
|
tree
2019-11-07
Paul Bauer
Apply
c
la
n
g-format
t
o
so
u
rce tr
e
e
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
Ad
d
bui
l
d f
o
r clang-format
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
Spl
i
t up sourc
e
c
o
de formatting
s
cript
s
commit
|
commitdiff
|
tree
2019-11-01
Paul Bau
e
r
Second beta
release o
f
G
R
OMACS 2020
commit
|
commitdiff
|
tree
2019-11-01
P
a
ul Bauer
P
r
epare for
2020 beta 2
commit
|
commitdiff
|
tree
2019-11-01
Paul B
a
ue
r
Add
v
alida
t
ion of tarbal
l
bu
i
lds
commit
|
commitdiff
|
tree
2019-10-31
Paul Bauer
Us
e
type of ex
p
licit size i
n
in
m
emoryserializer
commit
|
commitdiff
|
tree
2019-10-29
P
a
ul Bauer
M
e
rge "
M
erge bra
n
ch
're
l
e
ase
-
201
9
' into mast
e
r
"
commit
|
commitdiff
|
tree
2019-10-29
Paul Bauer
Me
r
ge branc
h
'release-2019' i
n
to
ma
s
te
r
commit
|
commitdiff
|
tree
2019-10-18
Paul Bauer
U
se c
l
a
n
g
-tidy-8
commit
|
commitdiff
|
tree
2019-10-15
Pau
l
Bauer
Fix bug in
prepr
o
cessing
commit
|
commitdiff
|
tree
2019-10-11
Paul Bauer
Add helper
to re
u
se g
e
nerated TP
R
f
i
les
i
n te
s
ti
n
g
commit
|
commitdiff
|
tree
2019-10-10
Paul Bauer
Basic popula
t
ion o
f
simu
l
ation w
o
rkload
commit
|
commitdiff
|
tree
2019-10-02
Paul Bauer
Fix failures in c
l
ang-8 nigh
t
ly build
commit
|
commitdiff
|
tree
2019-10-02
Paul
B
a
u
er
Pre
p
are for 2019
.
5
commit
|
commitdiff
|
tree
2019-10-02
P
aul Bauer
GROMACS versi
o
n 2019
.
4
commit
|
commitdiff
|
tree
2019-10-01
Pa
u
l Bauer
F
ix c
h
ain ID
handling in make_ndx
commit
|
commitdiff
|
tree
2019-09-26
Pau
l
Bau
e
r
Reve
r
t "Re
m
ove update
f
lag
again"
commit
|
commitdiff
|
tree
2019-09-25
P
a
ul Bauer
GROMACS 2020 first bet
a
re
l
ease
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
A
d
d test for n
o
append
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
M
e
rg
e
bran
c
h
release-
2
019 in
t
o master
commit
|
commitdiff
|
tree
2019-09-24
Paul Bau
e
r
R
e
ad in TPR char buffer
as ve
c
tor
commit
|
commitdiff
|
tree
2019-09-24
Pau
l
B
a
uer
A
d
d r
e
le
a
se
notes for mod
u
lar simu
l
ator
commit
|
commitdiff
|
tree
2019-09-23
Paul
B
a
uer
Fi
x
i
s
sues when PME rank request
b
ecomes negative
commit
|
commitdiff
|
tree
2019-09-23
Paul
Bau
e
r
Ch
a
nge MP
I
setup
t
o commun
i
c
a
t
e TPR as buffer
commit
|
commitdiff
|
tree
2019-09-22
P
a
ul Bauer
Remove update flag
again
commit
|
commitdiff
|
tree
2019-09-19
Paul Bauer
A
d
d
b
a
sic
i
nte
r
fac
e
to run update
o
n G
P
U
commit
|
commitdiff
|
tree
2019-09-19
Paul Bauer
Split up
do_tp
x
_body
f
unctions
commit
|
commitdiff
|
tree
2019-09-18
Paul Bauer
Re
a
d TP
R
file b
o
dy in buffer
commit
|
commitdiff
|
tree
2019-09-18
Paul Bauer
Fix MSVC
warning
commit
|
commitdiff
|
tree
2019-09-17
P
a
u
l
Bauer
Add de
p
recatio
n
note for 3
2
b
it
commit
|
commitdiff
|
tree
2019-09-16
Paul Bau
e
r
Formatting fixes for reference manual
commit
|
commitdiff
|
tree
2019-09-13
Pa
u
l Bauer
Fix
n
ightly fa
i
lures
commit
|
commitdiff
|
tree
2019-09-13
Paul Bauer
Add
list of uns
u
ppor
t
ed f
u
nctions in 2020
commit
|
commitdiff
|
tree
2019-09-11
Pa
u
l Bauer
Remove -sub option
from
t
r
jconv
commit
|
commitdiff
|
tree
2019-09-11
Paul Ba
u
e
r
Add mi
s
s
ing gmxapi requirem
e
nts
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
Basic to
o
lch
a
in to facili
t
ate GMXAPI buil
d
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
D
isable false p
o
sitive warn
i
ng in ICC and M
S
VC
commit
|
commitdiff
|
tree
2019-09-10
Pa
u
l
Bauer
A
d
d
indication
o
n how to
e
n
able ImageMagick
c
o
n
ve
r
t
commit
|
commitdiff
|
tree
2019-09-10
P
a
u
l Bauer
Fix
n
ightly buil
d
commit
|
commitdiff
|
tree
2019-09-10
Paul
B
auer
Add meth
o
d to ext
r
act clusters
from traject
o
ry
commit
|
commitdiff
|
tree
2019-09-09
Paul Bau
e
r
Add gmx con
v
ert-trj
commit
|
commitdiff
|
tree
2019-08-28
Paul
Bau
e
r
Fi
x
return value
commit
|
commitdiff
|
tree
2019-08-28
Pau
l
Bauer
Have sele
c
tions a
v
ailable for mdrun
o
n
ly
commit
|
commitdiff
|
tree
2019-08-28
Paul Bauer
Change t
o
le
r
ance fo
r
normal mode te
s
ts
commit
|
commitdiff
|
tree
2019-08-26
Paul Ba
u
er
R
e
m
o
ve
section checking
api
l
evel
commit
|
commitdiff
|
tree
2019-08-26
Paul Bauer
Remove instal
l
ed headers f
r
om
C
Make
commit
|
commitdiff
|
tree
2019-08-23
Paul Bauer
Removes c
h
ecker for inst
a
lled files
commit
|
commitdiff
|
tree
2019-08-09
P
aul Baue
r
Add
conv
e
rsion fro
m
legacy to m
o
d
e
r
n matrix type
commit
|
commitdiff
|
tree
2019-08-05
Paul Bauer
Add replacem
e
n
t
s
f
or pbc
e
num
e
rations
commit
|
commitdiff
|
tree
2019-08-05
Paul Ba
u
er
Add free function to conver
t
matrix type
commit
|
commitdiff
|
tree
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