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Update instructions in containers.rst
2020-11-24
Paul Bauer
Merge branch 'origi
n
/r
e
leas
e
-2021' i
n
to
m
e
rge-2021
.
.
.
commit
|
commitdiff
|
tree
2020-11-24
Paul Bauer
Mer
g
e
branch 'o
r
i
gin/
r
elease-2020' i
n
to merge-2020
.
.
.
commit
|
commitdiff
|
tree
2020-11-24
Paul Baue
r
F
ix g
m
x h2order -
d
op
t
i
o
n
commit
|
commitdiff
|
tree
2020-11-23
Paul B
a
u
e
r
Fixes
for
I
ntel and
c
ontainer build fixes
commit
|
commitdiff
|
tree
2020-11-20
Paul
B
auer
Fi
x
missing copyright ch
a
nges
commit
|
commitdiff
|
tree
2020-11-12
Paul Bauer
Fix thr
e
ad mpi linking for mdrun
only build
commit
|
commitdiff
|
tree
2020-11-12
P
a
u
l
Bauer
Restore correct dyn
a
mics linking behavio
u
r
commit
|
commitdiff
|
tree
2020-11-11
Pau
l
Baue
r
F
ix
gmx do_dssp C
H
ARMM support
commit
|
commitdiff
|
tree
2020-11-11
P
a
u
l
Bauer
F
i
x
segment
a
tion fault in gmx pai
r
dis
t
commit
|
commitdiff
|
tree
2020-11-11
Pau
l
B
a
uer
Sec
o
nd GR
O
MACS 2021 be
t
a
release
commit
|
commitdiff
|
tree
2020-11-10
Paul Bauer
Dis
a
ble failing NB-LIB l
i
sted forces tests
commit
|
commitdiff
|
tree
2020-11-09
Pa
u
l B
a
u
er
U
s
e
i
m
ages f
r
om Git
L
ab docker
reposi
t
ory
commit
|
commitdiff
|
tree
2020-11-05
P
aul Bauer
All
o
w pdb2gmx to ha
n
d
le c
y
clic molecul
e
s
commit
|
commitdiff
|
tree
2020-11-05
P
aul Bauer
Allow CUDA build tests
to succee
d
witho
u
t GPU
commit
|
commitdiff
|
tree
2020-11-05
Paul B
a
uer
Merge branch '
o
rigin/release-2021' i
n
to merg
e
-202
1
.
.
.
commit
|
commitdiff
|
tree
2020-11-05
Pau
l
Baue
r
Limit para
l
le
l
i
sm in Github CI
commit
|
commitdiff
|
tree
2020-11-03
Paul Bau
e
r
Add
C
l
an
g
C
U
D
A build to C
I
commit
|
commitdiff
|
tree
2020-10-30
Pa
u
l
Bauer
Fix unused varia
b
le warning
s
commit
|
commitdiff
|
tree
2020-10-30
P
aul Ba
u
e
r
Add
missing fix for
C
lang CUDA
commit
|
commitdiff
|
tree
2020-10-30
Paul B
a
uer
Fix build issues with Cla
n
g CUDA
commit
|
commitdiff
|
tree
2020-10-29
Paul Bauer
Fix CUDA code issues
commit
|
commitdiff
|
tree
2020-10-29
Paul Bau
e
r
Default initial
i
z
e
pull datastructures
commit
|
commitdiff
|
tree
2020-10-27
Paul Bauer
Fix rem
a
i
n
ing clang tidy iss
u
es with Ope
n
CL
commit
|
commitdiff
|
tree
2020-10-27
Paul
Ba
u
er
Mix
minor clan
g
-tidy warning in
d
ouble
commit
|
commitdiff
|
tree
2020-10-27
Paul Bauer
Don't deplo
y
n
i
ghtly webpages
commit
|
commitdiff
|
tree
2020-10-24
Paul Bauer
Disallow Open
M
P on Windows in C
I
commit
|
commitdiff
|
tree
2020-10-22
Paul Baue
r
Fix propagating f
l
ags for Intel + W
i
n
d
ows
commit
|
commitdiff
|
tree
2020-10-22
Paul Ba
u
e
r
Fix sta
t
i
c
l
inking with
M
SVC
commit
|
commitdiff
|
tree
2020-10-22
Paul Baue
r
P
repare
m
ast
e
r for 2022
commit
|
commitdiff
|
tree
2020-10-21
Paul Bauer
O
n
ly build
nblib
t
est
s
when req
u
ested
commit
|
commitdiff
|
tree
2020-10-20
Pa
u
l
Bauer
Me
r
ge branch 'origin
/
re
l
e
ase-2020' into
m
erge-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-20
Pa
u
l B
a
uer
Update CI rules for re
l
eas
e
-2021
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
GROMACS 2021 fi
r
s
t beta relea
s
e
commit
|
commitdiff
|
tree
2020-10-20
Paul
B
a
uer
Revert "GROMACS 2021 f
i
rst beta
r
e
l
eas
e
"
commit
|
commitdiff
|
tree
2020-10-20
Pau
l
Bauer
GROMACS 20
2
1 first beta release
commit
|
commitdiff
|
tree
2020-10-19
Pa
u
l Baue
r
Add releas
e
h
i
ghligh
t
s
commit
|
commitdiff
|
tree
2020-10-19
Paul
Bauer
R
e
vert "Add mu
p
ars
e
r
and
C
Make handling"
commit
|
commitdiff
|
tree
2020-10-18
P
aul Bauer
E
nable MSVC a
n
d MacOSX te
s
tin
g
o
n Gi
t
hub
commit
|
commitdiff
|
tree
2020-10-13
Paul Ba
u
er
F
ix m
i
s
s
in
g
copyri
g
ht and release notes
commit
|
commitdiff
|
tree
2020-10-13
Paul Bauer
D
o not validate
b
uild for external
s
ource
ma
n
a
g
ement
commit
|
commitdiff
|
tree
2020-10-09
Paul Bauer
R
e
move
u
nder
the hood editing of pd
b
files
commit
|
commitdiff
|
tree
2020-10-07
P
a
ul Bauer
Fix excessiv
e
ha
c
kbloc
k
warning output
commit
|
commitdiff
|
tree
2020-10-07
Pau
l
Bau
e
r
Fix
download location for regression
t
ests
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
F
i
x SYCL
compi
l
atio
n
commit
|
commitdiff
|
tree
2020-10-07
P
a
u
l
Bauer
M
erge branch 'origin
/
releas
e
-2020' into merge-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Pa
u
l Bauer
Set prop
e
r devi
c
eV
e
ndor w
i
th SYCL
commit
|
commitdiff
|
tree
2020-10-06
P
aul
Bauer
Prepare
f
or GROMACS 2020
.
5
commit
|
commitdiff
|
tree
2020-10-06
Paul Bauer
GROMACS ver
s
ion 20
2
0
.
4
commit
|
commitdiff
|
tree
2020-10-05
Paul
Ba
u
er
Always
set
D
eviceVendor
commit
|
commitdiff
|
tree
2020-10-05
Pau
l
Bauer
F
ix
d
ebug message
location
commit
|
commitdiff
|
tree
2020-10-05
Paul Bauer
Add muparser
and CM
a
ke hand
l
i
ng
commit
|
commitdiff
|
tree
2020-10-05
P
a
ul Bau
e
r
Fix doxygen warn
i
ngs
commit
|
commitdiff
|
tree
2020-10-02
Paul Bauer
Work-aroun
d
f
o
r
RD
R
A
N
D
r
eturning -1 on Ry
z
en
commit
|
commitdiff
|
tree
2020-10-02
P
a
u
l Baue
r
Remov
e
anonymous namespace in
A
RM SVE header
commit
|
commitdiff
|
tree
2020-10-01
Paul
B
auer
B
reak
u
p MPI tests
commit
|
commitdiff
|
tree
2020-10-01
P
a
ul Bau
e
r
Fix post
m
erge acceptance pipeline for release-2020
commit
|
commitdiff
|
tree
2020-09-30
P
au
l
Bauer
Update C
I
on 20
2
0
b
ra
n
ch
commit
|
commitdiff
|
tree
2020-09-30
Paul Bauer
Revert "A
d
d new GROMACS logo and use
i
t in the manua
l
.
"
commit
|
commitdiff
|
tree
2020-09-30
Paul Baue
r
Add n
e
w
GROMACS logo an
d
use it in the
m
anual
.
commit
|
commitdiff
|
tree
2020-09-29
Paul Bauer
Fix doxyg
e
n warnings
commit
|
commitdiff
|
tree
2020-09-29
P
a
u
l
B
a
u
er
Add
p
ost
s
ubmit rul
e
s t
o
CI
commit
|
commitdiff
|
tree
2020-09-28
Paul Bau
e
r
Chan
g
e download for re
g
ression
t
est away from ger
r
it
commit
|
commitdiff
|
tree
2020-09-25
Paul Baue
r
Fix bad log
i
c in
r
e
gress
i
ontest branch selection
commit
|
commitdiff
|
tree
2020-09-24
Pa
u
l B
a
uer
Allow deplo
y
ment of nig
h
tly webpage to s
e
rver
commit
|
commitdiff
|
tree
2020-09-22
P
a
ul Baue
r
M
a
ke
Onea
p
i use CCach
e
again
commit
|
commitdiff
|
tree
2020-09-21
Paul Bauer
Fix scrip
t
buildin
g
all CI co
n
tainers
a
nd add gcovr
commit
|
commitdiff
|
tree
2020-09-21
Paul Bauer
Add Op
e
nSSH to d
o
c
s
b
u
ild ima
g
es
commit
|
commitdiff
|
tree
2020-09-16
Paul
B
aue
r
Bre
a
k off
s
o
me tes
t
s
from mdrun t
e
st
s
commit
|
commitdiff
|
tree
2020-09-15
Paul Bauer
Break off some
t
ests from m
d
run tests
commit
|
commitdiff
|
tree
2020-09-15
Paul Bauer
Fix missing instal
l
ed files for OpenCL PME
commit
|
commitdiff
|
tree
2020-09-15
P
a
ul
B
a
uer
Fix missing inc
l
ude for MSVC bui
l
d
commit
|
commitdiff
|
tree
2020-09-11
P
aul B
a
uer
Remove lef
t
over data a
f
ter refacto
r
ing
commit
|
commitdiff
|
tree
2020-09-11
Paul Bauer
Fix do
x
ygen for unu
s
ed paramet
e
rs
.
commit
|
commitdiff
|
tree
2020-09-11
P
a
ul
Bauer
Forc
e
u
s
e o
f
Python3 in Doxygen CMakeFi
l
es
commit
|
commitdiff
|
tree
2020-09-10
Paul
Bauer
Minor f
i
x t
o
the print
o
ut for regtest bu
i
lds
commit
|
commitdiff
|
tree
2020-09-08
Paul B
a
uer
Move d
e
nsityfitting to its own directory
commit
|
commitdiff
|
tree
2020-09-07
Pau
l
Bauer
Fix
o
utput string for G
P
U support
commit
|
commitdiff
|
tree
2020-08-31
Pau
l
Bauer
Merg
e
branch 'release-202
0
' in
t
o master
commit
|
commitdiff
|
tree
2020-08-17
Pau
l
B
a
u
er
F
ix clang-format
commit
|
commitdiff
|
tree
2020-08-17
Pa
u
l Bauer
R
e
duce artifact s
i
ze
commit
|
commitdiff
|
tree
2020-07-27
Paul Bauer
R
e
v
ert "
C
hange bu
i
lds that
u
s
e
f
a
il
i
ng docker containers"
commit
|
commitdiff
|
tree
2020-07-09
Pau
l
Baue
r
Pre
p
are for GROM
A
CS 2020
.
4
commit
|
commitdiff
|
tree
2020-07-09
P
a
ul Bauer
GR
O
MAC
S
v
e
rsion 2020
.
3
commit
|
commitdiff
|
tree
2020-07-07
Pau
l
Bauer
Move
dens
i
t
yfitting t
o
its
own director
y
commit
|
commitdiff
|
tree
2020-07-01
P
aul B
a
uer
Revert "
M
ake everything run on
Gitlab
i
nfrastructure
.
"
commit
|
commitdiff
|
tree
2020-07-01
Paul Bauer
Ch
a
n
g
e builds
t
hat use failing docker cont
a
i
ners
commit
|
commitdiff
|
tree
2020-07-01
P
a
ul Ba
u
er
Disable f
a
il
i
ng builds for
master branc
h
commit
|
commitdiff
|
tree
2020-06-29
Paul Bauer
M
a
ke ever
y
t
h
ing run
o
n Gitlab infrastructure
.
commit
|
commitdiff
|
tree
2020-06-26
Paul
B
auer
Mak
e
DSSP default pat
h
config
u
rab
l
e
commit
|
commitdiff
|
tree
2020-06-26
Paul Bauer
Mino
r
cleanup in gmx
b
ar
commit
|
commitdiff
|
tree
2020-06-24
Paul
B
auer
Fix warni
n
g
about needing c
o
nfig
.
h
commit
|
commitdiff
|
tree
2020-06-18
Paul Bauer
F
i
x mi
s
sing #
i
nclude <string>
commit
|
commitdiff
|
tree
2020-06-12
Paul
Bauer
Fix false initializati
o
n valu
e
s i
n
gmx hbond
commit
|
commitdiff
|
tree
2020-06-11
Paul Baue
r
F
i
x false initi
a
lization values in gmx h
b
o
n
d
commit
|
commitdiff
|
tree
2020-06-10
Paul Bauer
Proper fix for gmx do_dssp
commit
|
commitdiff
|
tree
2020-06-09
Pa
u
l B
a
uer
Extr
a
ct COM handling from trjconv
commit
|
commitdiff
|
tree
2020-06-05
Paul
Ba
u
er
Fix
s
e
g
m
entation fault when reading en
e
rgy
t
erms
commit
|
commitdiff
|
tree
2020-06-05
Paul
B
auer
U
s
e
m
oltype directly for obtai
n
ing resid
u
e
A
tomRanges
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
Fix
fa
i
ling webpage b
u
ild
commit
|
commitdiff
|
tree
2020-06-04
P
aul
B
auer
A
dd ability to chose
r
egressiontest commit
a
nd bran
c
h
commit
|
commitdiff
|
tree
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