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Fix gmx h2order -d option
2020-11-24
Paul Bauer
Fix
g
mx
h2order -d op
t
ion
commit
|
commitdiff
|
tree
2020-11-23
Paul Baue
r
Fixes for Intel and c
o
ntaine
r
b
uild fixes
commit
|
commitdiff
|
tree
2020-11-11
Pau
l
B
a
u
er
Fix g
m
x do_d
s
sp C
H
ARMM
support
commit
|
commitdiff
|
tree
2020-11-11
Paul Bauer
Fix segmentati
o
n fault in gmx pairdist
commit
|
commitdiff
|
tree
2020-10-13
Paul Ba
u
er
F
ix missing
copy
r
igh
t
and release notes
commit
|
commitdiff
|
tree
2020-10-07
Paul B
a
uer
Fix excessive hackb
l
ock war
n
ing
o
utput
commit
|
commitdiff
|
tree
2020-10-06
Pau
l
Baue
r
P
r
epare for GR
O
M
ACS 2020
.
5
commit
|
commitdiff
|
tree
2020-10-06
Paul Bauer
GROMACS version 2
0
20
.
4
commit
|
commitdiff
|
tree
2020-10-05
P
a
ul Bauer
Fix debug message
l
ocation
commit
|
commitdiff
|
tree
2020-10-02
P
aul Ba
u
er
W
o
r
k-arou
n
d
f
o
r
RDRAND
retur
n
ing -1
on Ryzen
commit
|
commitdiff
|
tree
2020-10-01
Paul
B
auer
Fix
p
ost merge ac
c
eptance pipeline f
o
r re
l
ease
-
2020
commit
|
commitdiff
|
tree
2020-09-30
Paul Bauer
Update CI o
n
2020 branch
commit
|
commitdiff
|
tree
2020-09-28
Paul
B
aue
r
Chan
g
e download for
r
egressi
o
ntest
a
way fr
o
m gerri
t
commit
|
commitdiff
|
tree
2020-09-16
Paul Bauer
B
reak off some tests from
md
r
u
n
tests
commit
|
commitdiff
|
tree
2020-09-15
Paul
B
auer
Fix m
i
ssing include for MS
V
C buil
d
commit
|
commitdiff
|
tree
2020-07-27
Paul B
a
u
e
r
Reve
r
t "Change builds that
use failing docker
containers"
commit
|
commitdiff
|
tree
2020-07-09
Paul
B
auer
Prepare for GROM
A
CS 2
0
20
.
4
commit
|
commitdiff
|
tree
2020-07-09
Paul Bauer
GR
O
MACS version 2020
.
3
commit
|
commitdiff
|
tree
2020-07-01
Paul B
a
uer
Change builds that use failing do
c
ker containers
commit
|
commitdiff
|
tree
2020-06-26
Paul
Bauer
Make DSSP de
f
a
ult path configurable
commit
|
commitdiff
|
tree
2020-06-12
Paul Bauer
F
i
x false
initia
l
ization va
l
ues
i
n
gmx hbond
commit
|
commitdiff
|
tree
2020-06-11
Paul
Bauer
Fix fal
s
e
i
n
i
tia
l
ization
value
s
i
n gmx hbond
commit
|
commitdiff
|
tree
2020-06-10
Pa
u
l Bauer
Pr
o
per fix f
o
r gmx do_dssp
commit
|
commitdiff
|
tree
2020-06-05
Paul
Ba
u
er
Fix segmentation
f
a
u
l
t
whe
n
r
e
ading energy terms
commit
|
commitdiff
|
tree
2020-05-29
P
aul Ba
u
er
Corre
c
t re
g
u
l
ar expression for clang-tidy
.
sh
commit
|
commitdiff
|
tree
2020-05-22
Paul Bauer
Avoid pars
i
n
g of fatalerror
.
cpp
a
s
lin
t
f
a
ilure
commit
|
commitdiff
|
tree
2020-05-05
Paul
Bau
e
r
Fix
copyright
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
Fix cmake er
r
or: Mixed styles of target_lin
k
_li
b
raries
.
.
.
commit
|
commitdiff
|
tree
2020-05-01
P
aul Bauer
Pre
p
are for 2
0
2
0
.
3
commit
|
commitdiff
|
tree
2020-04-30
P
aul
Baue
r
GROMACS v
e
rsion
2
020
.
2
commit
|
commitdiff
|
tree
2020-04-30
Paul
B
auer
Print base comm
i
t for source linters
commit
|
commitdiff
|
tree
2020-04-30
Pa
u
l Ba
u
er
Fix in
c
orrect header
and linte
r
script
s
commit
|
commitdiff
|
tree
2020-04-30
Paul Bau
e
r
Disa
l
low combinat
i
on of gcc >
9
and IB
M
_VSX
commit
|
commitdiff
|
tree
2020-04-29
Pa
u
l Ba
u
er
Use test conversio
n
script from sour
c
e
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Fix
s
e
g
m
entation f
a
ult i
n
do_dssp
commit
|
commitdiff
|
tree
2020-04-27
Paul
B
au
e
r
Bu
i
ld
p
yth
o
n package for docum
e
ntation b
u
i
lds
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Fix warning fo
r
re
t
urn type
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Fix bug in sour
c
e verification on Windows
commit
|
commitdiff
|
tree
2020-04-25
Paul Bau
e
r
F
ix copyright header
commit
|
commitdiff
|
tree
2020-04-25
Paul B
a
u
e
r
Use
b
r
a
nch point also for
f
ormat an
d
copyright check
commit
|
commitdiff
|
tree
2020-04-24
Paul Bauer
F
i
x parallel te
s
ting
commit
|
commitdiff
|
tree
2020-04-22
Pa
u
l Bauer
Copy o
f
C
I from mast
e
r
t
o 2
0
20
commit
|
commitdiff
|
tree
2020-03-22
Paul Bauer
Fi
x
release
b
uilds o
n
Gitl
a
b wit
h
regressiontests
commit
|
commitdiff
|
tree
2020-03-22
P
a
ul Bauer
Add Documentation build to scr
i
pt
commit
|
commitdiff
|
tree
2020-03-20
Paul Ba
u
er
Add script t
o
gene
r
ate CI D
o
c
k
er f
i
l
es
commit
|
commitdiff
|
tree
2020-03-19
Paul Bauer
Add require
d
Infra
s
t
r
uct
u
re for Gitl
a
b me
r
ges
commit
|
commitdiff
|
tree
2020-03-18
Paul Bauer
Fi
x
image mixu
p
for GItlab doc builds
commit
|
commitdiff
|
tree
2020-03-07
Paul Bauer
Add cla
n
g
-
tidy
s
cri
p
t
commit
|
commitdiff
|
tree
2020-03-03
Paul B
a
uer
Prepare for
2
0
2
0
.
2
commit
|
commitdiff
|
tree
2020-03-03
Paul Bauer
Vers
i
o
n 2020
.
1
commit
|
commitdiff
|
tree
2020-03-03
Paul Bauer
Always
hash
files
wh
e
n building from release tarball
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
Add Cu
d
a build to
g
itl
a
b CI
commit
|
commitdiff
|
tree
2020-03-02
P
aul Bau
e
r
Reve
r
t "Remove f
r
o
z
en atoms from VCM grou
p
s"
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
Remove
frozen atoms fro
m
VCM groups
commit
|
commitdiff
|
tree
2020-02-28
P
a
ul Bauer
Merge branc
h
rel
e
a
se-20
1
9
i
n
t
o release-2020
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
Define all C
P
U NB ke
r
nels
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
Version 2019
.
6
commit
|
commitdiff
|
tree
2020-02-25
Paul Bauer
Avoid
i
nteger
o
ve
r
flow
in dispersion correction
commit
|
commitdiff
|
tree
2020-02-25
Paul Bauer
Revert "Expose vsite countin
g
"
commit
|
commitdiff
|
tree
2020-02-24
Paul
B
auer
Fix clan
g
-6 image template
commit
|
commitdiff
|
tree
2020-01-29
Paul
B
a
u
er
Workaround for Gitlab archive size
commit
|
commitdiff
|
tree
2020-01-24
Paul Bauer
Use ut
f
-
8
f
or python file reading
commit
|
commitdiff
|
tree
2020-01-21
P
a
ul Bauer
Fix do
c
ume
n
tation error wi
t
h doxyg
e
n >1
.
8
.
16
commit
|
commitdiff
|
tree
2020-01-17
Paul
Bauer
Actually fix Gitlab doc b
u
ild
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
F
ix bad link in devel
o
per docs
commit
|
commitdiff
|
tree
2020-01-16
P
a
ul Bauer
F
i
x
n
ig
h
tly build f
a
ilure on Git
l
ab
commit
|
commitdiff
|
tree
2020-01-13
Pa
u
l
Bauer
Revert
"
Exclude build-sys
t
e
m
files from CPa
c
k
"
commit
|
commitdiff
|
tree
2020-01-01
Paul Ba
u
er
Pre
p
ar
e
for 2
0
20
.
1
commit
|
commitdiff
|
tree
2020-01-01
P
aul Bauer
GROMACS
2020 release
commit
|
commitdiff
|
tree
2020-01-01
Pau
l
Bauer
Revert "GROM
A
CS 20
2
0 rele
a
se"
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
GROM
A
CS 2020 rele
a
se
commit
|
commitdiff
|
tree
2019-12-30
P
au
l
Bauer
Fix build e
r
ror with wrong na
m
e fro
m
cached cmake
file
commit
|
commitdiff
|
tree
2019-12-28
Pa
u
l Bauer
Change releng to g
i
ve in
f
ormation a
b
o
u
t Gitlab
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Exte
n
d inform
a
tion for GPU update
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Exclude build-system files fro
m
C
P
ack
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Remove membed
f
rom fe
a
tures
commit
|
commitdiff
|
tree
2019-12-28
Paul B
a
uer
D
eprecate
suppo
r
t
for
Armv
7
commit
|
commitdiff
|
tree
2019-12-27
P
aul Bauer
Add copyright check and improve cache usage
commit
|
commitdiff
|
tree
2019-12-27
P
a
ul Bauer
Merg
e
origin/re
l
ease-2019 into release-20
2
0
commit
|
commitdiff
|
tree
2019-12-23
P
a
u
l
B
auer
Add files for Gitlab C
I
commit
|
commitdiff
|
tree
2019-12-23
Paul B
a
uer
Prep
a
r
e
for
GR
O
MACS 2
0
1
9
.
6
commit
|
commitdiff
|
tree
2019-12-23
P
aul Ba
u
er
GROMACS v
e
rsion 2019
.
5
commit
|
commitdiff
|
tree
2019-12-23
Paul
Bau
e
r
Revert
"
Fix tha
t
tests int
e
nded
f
or
m
u
l
tip
l
e
r
a
nks
.
.
.
commit
|
commitdiff
|
tree
2019-12-20
P
aul Ba
u
er
Fix wrong h
e
ader in release n
o
tes
commit
|
commitdiff
|
tree
2019-12-20
Paul
Bauer
GR
O
MACS 202
0
releas
e
ca
n
didat
e
commit
|
commitdiff
|
tree
2019-12-19
Paul
B
auer
Fi
x
regressiontests failing with ctest
commit
|
commitdiff
|
tree
2019-12-18
Paul Bauer
Add a
b
ility to set OMP an
d
tMPI thread
f
o
r
ctest
commit
|
commitdiff
|
tree
2019-12-18
Paul Bauer
Ignore b
u
ild
h
ost for CI builds
commit
|
commitdiff
|
tree
2019-12-17
Paul Ba
u
e
r
T
e
s
t paral
l
e
l
mpi o
n
ly with openmp
commit
|
commitdiff
|
tree
2019-12-17
Paul Baue
r
Set corre
c
t
dependency for doc
b
uild on gmxapi
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Fix compiler war
n
in
g
about extra ;
commit
|
commitdiff
|
tree
2019-12-17
Paul Ba
u
er
Fix formatting error
commit
|
commitdiff
|
tree
2019-12-16
Pa
u
l B
a
uer
F
i
x torsion angle
c
alcul
a
tion
commit
|
commitdiff
|
tree
2019-12-13
P
a
ul Bauer
Chec
k
fo
r
using correct h
w
l
oc
h
e
aders and
runtime
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
T
h
ir
d
beta
r
elease of GROMACS 20
2
0
commit
|
commitdiff
|
tree
2019-12-03
Paul Baue
r
Rev
e
rt "En
a
ble GP
U
update
with DD when G
P
U comm features
.
.
.
commit
|
commitdiff
|
tree
2019-12-03
Paul
B
a
u
e
r
Fix nightl
y
build by c
o
rrectl
y
defining several
commit
|
commitdiff
|
tree
2019-12-02
Pa
u
l Bauer
Set update to r
u
n on GPU
by de
f
ault if po
s
sible
commit
|
commitdiff
|
tree
2019-12-01
Paul
Ba
u
er
Use DO
I
for
citing i
n
reference manua
l
se
c
tio
n
commit
|
commitdiff
|
tree
2019-11-29
P
aul Ba
u
er
Fix unaligned access wi
t
h
AVX512
commit
|
commitdiff
|
tree
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