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Merge branch 'origin/release-2020' into merge-2020-into-2021
2020-11-24
Paul B
a
uer
Me
r
ge branc
h
'origin/relea
s
e
-202
0
'
into merge-2020
.
.
.
commit
|
commitdiff
|
tree
2020-11-24
P
a
ul Bauer
Fi
x
g
m
x h2or
d
er
-d option
commit
|
commitdiff
|
tree
2020-11-23
P
a
u
l
Bauer
Fixes fo
r
In
t
el and container build fix
e
s
commit
|
commitdiff
|
tree
2020-11-12
Pa
u
l Bauer
F
i
x thread mpi l
i
nki
n
g for
m
d
ru
n
o
nly build
commit
|
commitdiff
|
tree
2020-11-12
Pau
l
B
auer
Restore
c
orrect
d
ynamics li
n
king be
h
aviour
commit
|
commitdiff
|
tree
2020-11-11
Paul Ba
u
er
Fix
g
m
x
d
o
_dss
p
C
HARMM support
commit
|
commitdiff
|
tree
2020-11-11
Paul
Baue
r
Fix segmentation fault in gmx p
a
irdist
commit
|
commitdiff
|
tree
2020-11-11
P
a
ul Bauer
S
e
cond GROMACS 20
2
1 beta release
commit
|
commitdiff
|
tree
2020-11-10
Paul Bauer
Disable failin
g
N
B
-LIB
l
iste
d
forces tests
commit
|
commitdiff
|
tree
2020-11-09
Pa
u
l Bauer
U
se ima
g
e
s from GitLab
docker r
e
pos
i
tory
commit
|
commitdiff
|
tree
2020-11-05
Paul
B
auer
Allow pdb2
g
mx
to handle cycli
c
molec
u
les
commit
|
commitdiff
|
tree
2020-11-05
P
a
u
l B
a
u
er
All
o
w CUDA build tests
t
o
succeed without
GPU
commit
|
commitdiff
|
tree
2020-11-05
Paul Baue
r
L
i
mi
t
paralle
l
ism in Github C
I
commit
|
commitdiff
|
tree
2020-11-03
Paul
B
au
e
r
Add Cla
n
g
C
UDA
b
uild to
C
I
commit
|
commitdiff
|
tree
2020-10-30
Paul Bau
e
r
Fix unused
v
ariable warnings
commit
|
commitdiff
|
tree
2020-10-30
Paul Bauer
Add missing fix
f
or Cla
n
g CUDA
commit
|
commitdiff
|
tree
2020-10-30
Pa
u
l Bauer
Fix build issues wit
h
Clang CU
D
A
commit
|
commitdiff
|
tree
2020-10-29
Paul Bauer
Fix CUDA code iss
u
es
commit
|
commitdiff
|
tree
2020-10-29
Paul Bauer
De
f
ault initia
l
ize pu
l
l
datastruct
u
res
commit
|
commitdiff
|
tree
2020-10-27
Paul Ba
u
er
Fix re
m
a
ining clang tidy i
s
sues wit
h
OpenCL
commit
|
commitdiff
|
tree
2020-10-27
Paul Bau
e
r
Mi
x
minor
clang-tidy warning in double
commit
|
commitdiff
|
tree
2020-10-27
Paul Bau
e
r
Don't deploy nigh
t
ly webpages
commit
|
commitdiff
|
tree
2020-10-24
Paul Bauer
D
isall
o
w
OpenMP
o
n Windo
w
s
i
n CI
commit
|
commitdiff
|
tree
2020-10-22
Pa
u
l Bauer
Fi
x
propagatin
g
flags for Intel + Windows
commit
|
commitdiff
|
tree
2020-10-22
Paul Bauer
Fix stat
i
c lin
k
ing with MSV
C
commit
|
commitdiff
|
tree
2020-10-21
Pau
l
Bau
e
r
Only build nblib test
s
whe
n
requested
commit
|
commitdiff
|
tree
2020-10-20
P
aul Bauer
M
e
rge branch 'origin/r
e
le
a
se-2020'
i
nto merge-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-20
Paul Bau
e
r
Up
d
ate CI rules for rel
e
ase
-
202
1
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
GROM
A
CS 2021
f
irst beta
rele
a
s
e
commit
|
commitdiff
|
tree
2020-10-20
Pau
l
Ba
u
er
R
ev
e
r
t "GR
O
MACS 2021 first beta
release"
commit
|
commitdiff
|
tree
2020-10-20
Paul
Bauer
GROMAC
S
2
0
21 fir
s
t
beta re
l
eas
e
commit
|
commitdiff
|
tree
2020-10-19
Paul
B
a
u
er
A
dd rel
e
ase highlights
commit
|
commitdiff
|
tree
2020-10-19
Paul Bauer
Revert "Add mu
p
arse
r
and CMake handlin
g
"
commit
|
commitdiff
|
tree
2020-10-18
Pau
l
Bauer
Ena
b
le MSVC and
M
acOSX test
i
ng on Github
commit
|
commitdiff
|
tree
2020-10-13
P
au
l
B
a
uer
F
i
x
missing cop
y
right and
rel
e
ase note
s
commit
|
commitdiff
|
tree
2020-10-13
P
a
ul Baue
r
Do
n
ot vali
d
a
te build
f
o
r ext
e
r
n
a
l s
o
urce manag
e
ment
commit
|
commitdiff
|
tree
2020-10-09
Paul Baue
r
Remove under the hood e
d
i
ting of pdb fi
l
es
commit
|
commitdiff
|
tree
2020-10-07
P
a
ul
Bauer
Fix excessiv
e
hackblock warning ou
t
p
u
t
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Fix d
o
w
nload location for regressiontests
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
F
i
x
SYCL
c
ompi
l
ation
commit
|
commitdiff
|
tree
2020-10-07
Pa
u
l
B
auer
Merge branch 'orig
i
n
/
release-2020' into merge-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Paul Bauer
Set proper
d
e
v
iceVe
n
dor with SYCL
commit
|
commitdiff
|
tree
2020-10-06
Pa
u
l
B
auer
P
r
e
p
a
r
e for GROMAC
S
202
0
.
5
commit
|
commitdiff
|
tree
2020-10-06
Paul Ba
u
er
GROM
A
CS version 2020
.
4
commit
|
commitdiff
|
tree
2020-10-05
Paul
Bauer
Always
set DeviceVendor
commit
|
commitdiff
|
tree
2020-10-05
Paul Bauer
Fix debug me
s
s
age location
commit
|
commitdiff
|
tree
2020-10-05
Pau
l
Ba
u
er
Add mupar
s
er and CMake
h
a
ndling
commit
|
commitdiff
|
tree
2020-10-05
Paul
Bauer
Fix d
o
x
y
gen wa
r
nings
commit
|
commitdiff
|
tree
2020-10-02
P
aul
B
aue
r
Work-around for RDR
A
ND
r
e
t
u
rning -1 on R
y
zen
commit
|
commitdiff
|
tree
2020-10-02
Paul Bauer
Rem
o
ve
a
no
n
ymous
nam
e
sp
a
ce i
n
ARM S
V
E
header
commit
|
commitdiff
|
tree
2020-10-01
Paul
B
a
uer
Br
e
a
k
up
M
PI test
s
commit
|
commitdiff
|
tree
2020-10-01
Paul Bauer
Fix post mer
g
e acceptance pipeline for release-2020
commit
|
commitdiff
|
tree
2020-09-30
P
aul Bau
e
r
Update CI
on 2020 branch
commit
|
commitdiff
|
tree
2020-09-30
Paul Bauer
R
evert
"Ad
d
ne
w
GROMACS logo and us
e
it in the manual
.
"
commit
|
commitdiff
|
tree
2020-09-30
P
a
ul Bauer
Add new GROMACS logo
a
n
d use it in t
h
e
manual
.
commit
|
commitdiff
|
tree
2020-09-29
Pau
l
Bauer
Fi
x
doxygen
w
a
rnings
commit
|
commitdiff
|
tree
2020-09-29
Paul Bauer
Ad
d
post submit rules t
o
CI
commit
|
commitdiff
|
tree
2020-09-28
P
a
u
l Bauer
Change download for r
e
g
ressiontest awa
y
from gerri
t
commit
|
commitdiff
|
tree
2020-09-25
Pau
l
B
a
u
er
Fix bad lo
g
ic
i
n regr
e
s
s
iontest
b
ranch sel
e
c
t
i
o
n
commit
|
commitdiff
|
tree
2020-09-24
Paul Ba
u
er
Allow deployme
n
t of nightly w
e
bpage to
s
erv
e
r
commit
|
commitdiff
|
tree
2020-09-22
P
a
ul
Bauer
Make Oneapi use CCache again
commit
|
commitdiff
|
tree
2020-09-21
Paul B
a
uer
Fix
script
b
uilding all
CI con
t
ainers and add
gcovr
commit
|
commitdiff
|
tree
2020-09-21
Paul
B
auer
Add OpenSSH to do
c
s bui
l
d images
commit
|
commitdiff
|
tree
2020-09-16
Pau
l
Bauer
Break off some
t
ests fro
m
mdr
u
n tests
commit
|
commitdiff
|
tree
2020-09-15
Paul Bauer
Break
o
f
f some tests from mdrun
te
s
t
s
commit
|
commitdiff
|
tree
2020-09-15
Paul B
a
uer
Fix missing in
s
talled files
for OpenCL PME
commit
|
commitdiff
|
tree
2020-09-15
Paul Bauer
Fix missing includ
e
f
or
M
SVC buil
d
commit
|
commitdiff
|
tree
2020-09-11
Paul Ba
u
e
r
Re
m
ove left
o
ver d
a
ta after refactori
n
g
commit
|
commitdiff
|
tree
2020-09-11
Paul Bauer
Fi
x
doxygen f
o
r unused parameters
.
commit
|
commitdiff
|
tree
2020-09-11
Paul Bauer
Fo
r
ce use of Python3 in Doxygen CMa
k
eFiles
commit
|
commitdiff
|
tree
2020-09-10
Paul
B
auer
Minor fix t
o
t
he printout fo
r
regtest builds
commit
|
commitdiff
|
tree
2020-09-08
P
a
u
l Bauer
Move de
n
sityfi
t
ting to its own
d
i
rector
y
commit
|
commitdiff
|
tree
2020-09-07
Paul Ba
u
er
Fix output string fo
r
GPU support
commit
|
commitdiff
|
tree
2020-08-31
Paul Bauer
Merge br
a
nch '
r
elease-2020' into ma
s
ter
commit
|
commitdiff
|
tree
2020-08-17
Paul Ba
u
er
F
i
x c
l
ang-
f
o
rmat
commit
|
commitdiff
|
tree
2020-08-17
Paul Bauer
Reduce artifact si
z
e
commit
|
commitdiff
|
tree
2020-07-27
Paul Bauer
R
e
v
ert "C
h
ange bui
l
ds that us
e
failing docke
r
containers"
commit
|
commitdiff
|
tree
2020-07-09
Paul Bauer
P
repa
r
e for GR
O
M
ACS 2020
.
4
commit
|
commitdiff
|
tree
2020-07-09
P
aul Bauer
GROMACS
v
ersion 2020
.
3
commit
|
commitdiff
|
tree
2020-07-07
Paul Bauer
M
o
v
e
d
e
n
sityfitting to
i
ts own dir
e
ctory
commit
|
commitdiff
|
tree
2020-07-01
Pa
u
l Bauer
Rever
t
"Make ever
y
t
h
i
ng run on Gitl
a
b infrastructure
.
"
commit
|
commitdiff
|
tree
2020-07-01
Pau
l
Bauer
Change bu
i
lds that u
s
e fa
i
ling
d
ocker containers
commit
|
commitdiff
|
tree
2020-07-01
Paul Bauer
Dis
a
ble failing builds
f
or
m
aster br
a
nch
commit
|
commitdiff
|
tree
2020-06-29
Paul Ba
u
e
r
Make e
v
ery
t
hing run
on G
i
tl
a
b infrastr
u
cture
.
commit
|
commitdiff
|
tree
2020-06-26
Paul Bauer
Make DSSP def
a
ult
p
ath configurable
commit
|
commitdiff
|
tree
2020-06-26
Paul Bau
e
r
Minor cleanup in gmx bar
commit
|
commitdiff
|
tree
2020-06-24
Paul B
a
uer
Fi
x
warning about needing
c
o
n
f
i
g
.
h
commit
|
commitdiff
|
tree
2020-06-18
Paul Bauer
Fix mis
s
ing #include <string>
commit
|
commitdiff
|
tree
2020-06-12
Paul Bauer
Fix fa
l
se initial
i
z
a
tion values
in gmx
h
b
ond
commit
|
commitdiff
|
tree
2020-06-11
Paul Bauer
Fix fal
s
e initial
i
zati
o
n values in
gmx hbond
commit
|
commitdiff
|
tree
2020-06-10
P
aul B
a
u
er
Proper
fix for gm
x
do_dssp
commit
|
commitdiff
|
tree
2020-06-09
Paul B
a
u
er
Extract COM handlin
g
f
r
o
m
t
rjc
o
nv
commit
|
commitdiff
|
tree
2020-06-05
P
aul Bauer
Fix segmentation fault w
h
en
r
eadi
n
g energy terms
commit
|
commitdiff
|
tree
2020-06-05
Paul Bau
e
r
Use molty
p
e di
r
ectly for obtaining residueAtomRanges
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
F
ix fai
l
ing web
p
age build
commit
|
commitdiff
|
tree
2020-06-04
P
a
ul Bauer
A
dd abili
t
y to chose r
e
gressiont
e
s
t
commit and
branch
commit
|
commitdiff
|
tree
2020-06-02
Paul
B
a
uer
A
dd f
u
n
ction to g
e
t residue st
a
r
t
a
n
d end
commit
|
commitdiff
|
tree
2020-05-29
P
a
u
l
Bau
e
r
Add tes
t
f
o
r
InteractionList
commit
|
commitdiff
|
tree
2020-05-29
Pa
u
l
B
a
u
er
Corr
e
ct r
e
gul
a
r express
i
on fo
r
clang-tidy
.
s
h
commit
|
commitdiff
|
tree
2020-05-25
Pau
l
Bauer
Fix aw
k
error in clang-tid
y
script
commit
|
commitdiff
|
tree
next