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Fix build error with wrong name from cached cmake file
2019-12-30
Paul Bauer
Fix
b
uild error with wrong name from
cache
d
cmake file
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Change r
e
l
eng
to give information
about G
i
tlab
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Extend infor
m
ation
for
GPU update
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Exc
l
u
d
e build-system fil
e
s f
r
om CPa
c
k
commit
|
commitdiff
|
tree
2019-12-28
Paul Baue
r
Re
m
ove membed from features
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
D
e
precat
e
support for Armv7
commit
|
commitdiff
|
tree
2019-12-27
Paul
Bauer
Ad
d
copyright check and imp
r
ove
c
a
che usag
e
commit
|
commitdiff
|
tree
2019-12-27
Paul Bauer
Merge origin/release-2019
i
n
t
o
r
e
lease-2020
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
Add
f
i
les fo
r
G
itlab CI
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
Pr
e
p
a
r
e fo
r
GR
O
MACS 2019
.
6
commit
|
commitdiff
|
tree
2019-12-23
Pa
u
l Bauer
GROMACS version 2019
.
5
commit
|
commitdiff
|
tree
2019-12-23
Paul
B
a
uer
R
evert "F
i
x
that tests inte
n
ded for multiple
r
anks
.
.
.
commit
|
commitdiff
|
tree
2019-12-20
Paul
Ba
u
e
r
Fix wrong header in release n
o
tes
commit
|
commitdiff
|
tree
2019-12-20
Paul
B
aue
r
G
R
OMA
C
S 2020 rel
e
ase
candidat
e
commit
|
commitdiff
|
tree
2019-12-19
Paul Ba
u
er
Fix
r
egressiontests
failing with ctest
commit
|
commitdiff
|
tree
2019-12-18
Paul Bauer
Add ability
to set OMP and tMPI thread for cte
s
t
commit
|
commitdiff
|
tree
2019-12-18
Paul Bauer
Ignore build
h
o
s
t for CI builds
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
T
est parallel mp
i
only with openmp
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Set correct dependen
c
y for doc
b
uild on gmxapi
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Fix compiler
warni
n
g about ex
t
ra ;
commit
|
commitdiff
|
tree
2019-12-17
Paul
B
a
uer
Fi
x
fo
r
ma
t
ting error
commit
|
commitdiff
|
tree
2019-12-16
Paul Ba
u
er
Fix torsion angl
e
ca
l
cu
l
ation
commit
|
commitdiff
|
tree
2019-12-13
Pau
l
Bau
e
r
Check f
o
r
u
sing correc
t
hwloc
header
s
and runtim
e
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Th
i
rd beta rele
a
se of GROMACS 20
2
0
commit
|
commitdiff
|
tree
2019-12-03
Paul
Bauer
Reve
r
t "Ena
b
le GPU upda
t
e with DD w
h
e
n
G
P
U
comm features
.
.
.
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Fix nig
h
tly build by
correctly
d
efining several
commit
|
commitdiff
|
tree
2019-12-02
Paul Baue
r
S
e
t update to ru
n
on GPU by default if possible
commit
|
commitdiff
|
tree
2019-12-01
P
a
u
l
Bauer
Use DOI for
c
iting in refe
r
ence manual section
commit
|
commitdiff
|
tree
2019-11-29
Pau
l
Bauer
Fix unali
g
ned access with AVX5
1
2
commit
|
commitdiff
|
tree
2019-11-29
Paul
Bauer
Fix build
error without thr
e
a
d
o
r
regular mp
i
commit
|
commitdiff
|
tree
2019-11-28
Paul Bauer
Check f
o
r using correct hwloc he
a
ders and runtime
commit
|
commitdiff
|
tree
2019-11-28
Pa
u
l B
a
uer
Fix po
s
tsubmi
t
commit
|
commitdiff
|
tree
2019-11-26
Paul Bau
e
r
Fix un
u
sed vari
a
ble warni
n
g in ewald code
commit
|
commitdiff
|
tree
2019-11-20
P
aul Bauer
Merge
'origin/release-201
9
' into release-20
2
0
commit
|
commitdiff
|
tree
2019-11-14
Paul Bauer
Fix formattin
g
error
commit
|
commitdiff
|
tree
2019-11-13
Paul Bauer
Add build to run cl
a
ng-format update on Jenki
n
s
commit
|
commitdiff
|
tree
2019-11-12
Paul Bauer
Indicate
w
hich versions are no longer s
u
ppor
t
ed
commit
|
commitdiff
|
tree
2019-11-07
P
a
ul
B
aue
r
Apply clang-for
m
at to
source tree
commit
|
commitdiff
|
tree
2019-11-04
Paul
Bauer
Add build for
clang-format
commit
|
commitdiff
|
tree
2019-11-04
P
a
ul Bauer
Split up
s
o
urce cod
e
f
o
rmatting scripts
commit
|
commitdiff
|
tree
2019-11-01
Paul Bauer
Sec
o
nd beta release of GROMACS 2020
commit
|
commitdiff
|
tree
2019-11-01
Paul B
a
uer
P
re
p
are for 2
0
20 beta 2
commit
|
commitdiff
|
tree
2019-11-01
Paul Baue
r
Add
validat
i
on
of ta
r
ball b
u
i
ld
s
commit
|
commitdiff
|
tree
2019-10-31
P
aul B
a
uer
Us
e
type o
f
explic
i
t s
i
ze i
n
inmemoryserial
i
zer
commit
|
commitdiff
|
tree
2019-10-29
P
aul Bauer
Merge "Merge branch 'release-20
1
9
'
into master"
commit
|
commitdiff
|
tree
2019-10-29
Pa
u
l Baue
r
Me
r
ge
branch
'
release-2019' into master
commit
|
commitdiff
|
tree
2019-10-18
P
a
ul Bauer
Use
clang-tidy-8
commit
|
commitdiff
|
tree
2019-10-15
P
a
ul Bauer
Fix b
u
g
in pre
p
rocessing
commit
|
commitdiff
|
tree
2019-10-11
Paul Bauer
Ad
d
helper to reuse generated
T
PR files in testing
commit
|
commitdiff
|
tree
2019-10-10
Paul Bauer
Basic pop
u
lation of simulatio
n
workl
o
ad
commit
|
commitdiff
|
tree
2019-10-02
P
aul B
a
uer
Fix f
a
ilures in clang-8
n
ightly bu
i
ld
commit
|
commitdiff
|
tree
2019-10-02
Paul Ba
u
er
Prepare for
2
0
1
9
.
5
commit
|
commitdiff
|
tree
2019-10-02
Pau
l
Bauer
GR
O
MACS
v
er
s
i
o
n 2019
.
4
commit
|
commitdiff
|
tree
2019-10-01
Paul Bauer
Fix chain
ID
handlin
g
in make_
n
dx
commit
|
commitdiff
|
tree
2019-09-26
Pa
u
l Bauer
R
ev
e
rt "Remo
v
e upd
a
t
e flag agai
n
"
commit
|
commitdiff
|
tree
2019-09-25
Paul Bau
e
r
GROMA
C
S
20
2
0 first bet
a
release
commit
|
commitdiff
|
tree
2019-09-24
Paul Bau
e
r
A
d
d
test fo
r
noappend
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
Merge bran
c
h release-2019
i
nto master
commit
|
commitdiff
|
tree
2019-09-24
P
a
ul Bauer
R
ead i
n
T
PR char buffe
r
as vector
commit
|
commitdiff
|
tree
2019-09-24
Paul Ba
u
er
A
d
d release notes for modular
simu
l
ator
commit
|
commitdiff
|
tree
2019-09-23
Paul Bauer
Fix i
s
s
u
es when PME r
a
nk requ
e
s
t becomes neg
a
tive
commit
|
commitdiff
|
tree
2019-09-23
Paul Baue
r
C
h
an
g
e MPI s
e
tu
p
to communicate
TPR a
s
buff
e
r
commit
|
commitdiff
|
tree
2019-09-22
Paul
Bauer
Remove update f
l
a
g a
g
ain
commit
|
commitdiff
|
tree
2019-09-19
Paul Ba
u
er
Add
basic interface to ru
n
upda
t
e on GPU
commit
|
commitdiff
|
tree
2019-09-19
P
a
u
l
B
auer
Split up do_tp
x
_body functions
commit
|
commitdiff
|
tree
2019-09-18
Paul Bauer
R
e
ad TPR file body in buffer
commit
|
commitdiff
|
tree
2019-09-18
Paul Bauer
F
i
x MSVC warning
commit
|
commitdiff
|
tree
2019-09-17
Paul
Bauer
Add
d
eprecation no
t
e
for 32 bit
commit
|
commitdiff
|
tree
2019-09-16
Paul Baue
r
Format
t
ing
fix
e
s for reference
m
anua
l
commit
|
commitdiff
|
tree
2019-09-13
P
a
u
l
B
auer
Fix nightly fai
l
ures
commit
|
commitdiff
|
tree
2019-09-13
Paul
Ba
u
er
A
dd li
s
t
of unsu
p
p
o
rted functions in 202
0
commit
|
commitdiff
|
tree
2019-09-11
Pau
l
Bauer
Remove -su
b
option from tr
j
c
o
nv
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
Add missing gm
x
api re
q
uirem
e
nts
commit
|
commitdiff
|
tree
2019-09-11
P
a
u
l
B
a
u
er
Basic
toolc
h
ain t
o
facili
t
ate GMX
A
P
I build
commit
|
commitdiff
|
tree
2019-09-11
Paul
B
auer
Disable
fal
s
e
positi
v
e warn
i
ng in IC
C
and
M
SVC
commit
|
commitdiff
|
tree
2019-09-10
P
a
u
l Bauer
Add indication on ho
w
to
en
a
ble Image
M
agick co
n
vert
commit
|
commitdiff
|
tree
2019-09-10
P
aul Bauer
Fix nightly buil
d
commit
|
commitdiff
|
tree
2019-09-10
Paul Bauer
A
d
d
m
ethod to extract
clusters from trajectory
commit
|
commitdiff
|
tree
2019-09-09
Paul Bau
e
r
Add gmx conve
r
t-trj
commit
|
commitdiff
|
tree
2019-08-28
Paul
B
auer
Fix
r
eturn va
l
ue
commit
|
commitdiff
|
tree
2019-08-28
Paul Bauer
Have
s
elections avai
l
able fo
r
mdrun only
commit
|
commitdiff
|
tree
2019-08-28
Paul B
a
u
e
r
C
h
ange tolerance for no
r
ma
l
mode tests
commit
|
commitdiff
|
tree
2019-08-26
Paul Bauer
Remo
v
e section
c
hecki
n
g ap
i
l
e
vel
commit
|
commitdiff
|
tree
2019-08-26
Paul Bauer
Remove installed headers
fr
o
m CMake
commit
|
commitdiff
|
tree
2019-08-23
P
a
ul
Bauer
R
e
move
s
checker for i
n
s
talled fi
l
es
commit
|
commitdiff
|
tree
2019-08-09
Paul Bauer
Add co
n
ve
r
sion
from lega
c
y to modern matrix type
commit
|
commitdiff
|
tree
2019-08-05
Paul Bauer
A
d
d
rep
l
a
cements for pbc e
n
umerations
commit
|
commitdiff
|
tree
2019-08-05
Paul Bauer
Add fr
e
e
fu
n
ction t
o
co
n
vert
matrix typ
e
commit
|
commitdiff
|
tree
2019-08-01
Paul Bauer
Merge releas
e
-2019 into master
commit
|
commitdiff
|
tree
2019-07-30
Paul Bau
e
r
Add wra
p
per for
o
utputadapter methods
commit
|
commitdiff
|
tree
2019-07-24
Paul Bau
e
r
Fix doxygen in coordiante
i
o
file
s
commit
|
commitdiff
|
tree
2019-07-24
Pau
l
Bauer
Add outpu
t
a
dapters (3/3)
commit
|
commitdiff
|
tree
2019-07-18
Paul Bauer
E
x
tend
M
DLogger levels
commit
|
commitdiff
|
tree
2019-07-17
Paul Baue
r
M
o
ve methods out fro
m
trjconv
commit
|
commitdiff
|
tree
2019-07-09
Paul Baue
r
Fix
link
t
o ac
p
ype rep
o
sit
o
ry
commit
|
commitdiff
|
tree
2019-07-09
Paul Bauer
Fix postsubmit
commit
|
commitdiff
|
tree
2019-07-08
P
aul Bau
e
r
Fix
i
ssues f
o
und by
c
lang-tidy 7
commit
|
commitdiff
|
tree
2019-07-02
P
aul
Bauer
Fix bu
g
in gmx
xpm2ps
commit
|
commitdiff
|
tree
2019-06-20
Paul Bauer
Use
IS
e
rializer
for TPR fi
l
e IO
commit
|
commitdiff
|
tree
2019-06-19
Paul Baue
r
Split tpr he
a
der
r
eading reading
f
r
o
m t
p
r
b
o
dy
commit
|
commitdiff
|
tree
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