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Fix gmx h2order -d option
2020-11-24
Paul
B
auer
Fix gmx h2order -d option
commit
|
commitdiff
|
tree
2020-11-23
P
aul Bauer
F
ixes for
Intel and
c
ontainer build fixes
commit
|
commitdiff
|
tree
2020-11-11
Paul
Bauer
F
i
x gmx do_dssp CHARMM support
commit
|
commitdiff
|
tree
2020-11-11
Paul
B
auer
Fix segmentation
f
aul
t
in gmx pairdi
s
t
commit
|
commitdiff
|
tree
2020-10-13
P
a
ul
Bauer
Fix miss
i
ng copyr
i
ght and releas
e
notes
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Fix excessive hackblo
c
k
warni
n
g out
p
ut
commit
|
commitdiff
|
tree
2020-10-06
Paul Bauer
Prepare
for GROMACS 2020
.
5
commit
|
commitdiff
|
tree
2020-10-06
Paul Bauer
GROMACS ve
r
si
o
n 2020
.
4
commit
|
commitdiff
|
tree
2020-10-05
Paul Bauer
Fix debug messa
g
e locati
o
n
commit
|
commitdiff
|
tree
2020-10-02
Paul Bauer
Work-
a
round for RDRAND returning -1 on Ryz
e
n
commit
|
commitdiff
|
tree
2020-10-01
Paul Baue
r
Fix post merge accept
a
nce
pi
p
e
l
ine f
o
r release-2020
commit
|
commitdiff
|
tree
2020-09-30
Paul
B
auer
U
p
d
ate CI on 2020 branch
commit
|
commitdiff
|
tree
2020-09-28
Paul Bauer
C
h
a
nge d
o
wnload
f
o
r re
g
res
s
ionte
s
t away from gerrit
commit
|
commitdiff
|
tree
2020-09-16
Pau
l
Bauer
Break of
f
so
m
e te
s
t
s
from mdrun tests
commit
|
commitdiff
|
tree
2020-09-15
Paul Bauer
Fix missing
i
nc
l
ude
f
o
r MSVC build
commit
|
commitdiff
|
tree
2020-07-27
P
aul Baue
r
R
e
vert "Change builds that use failing
d
ocker
cont
a
iners"
commit
|
commitdiff
|
tree
2020-07-09
Pau
l
B
a
u
e
r
Pre
p
are
f
o
r G
R
OMACS 2020
.
4
commit
|
commitdiff
|
tree
2020-07-09
Pa
u
l Bauer
GROMACS version 2020
.
3
commit
|
commitdiff
|
tree
2020-07-01
P
a
ul Bauer
Change
b
u
i
lds that use fail
i
ng d
o
c
k
er containers
commit
|
commitdiff
|
tree
2020-06-26
Paul Bauer
Make DSSP d
e
f
ault path
co
n
figura
b
le
commit
|
commitdiff
|
tree
2020-06-12
Paul B
a
uer
Fix false initializat
i
on
v
alues
i
n gmx hbond
commit
|
commitdiff
|
tree
2020-06-11
Pa
u
l Bauer
Fix fa
l
s
e ini
t
ialization valu
e
s i
n
g
mx
hbond
commit
|
commitdiff
|
tree
2020-06-10
Pa
u
l Bauer
Proper fix f
o
r
gmx do_dssp
commit
|
commitdiff
|
tree
2020-06-05
Pa
u
l Bauer
Fix seg
m
entation f
a
ult when
r
eadi
n
g en
e
rgy terms
commit
|
commitdiff
|
tree
2020-05-29
Paul Bauer
Correct regular expression for
clang-t
i
dy
.
s
h
commit
|
commitdiff
|
tree
2020-05-22
Paul
Bauer
Avoi
d
parsing of
fatale
r
ror
.
cpp as lint fail
u
re
commit
|
commitdiff
|
tree
2020-05-05
P
aul Baue
r
Fix
c
opyr
i
ght
commit
|
commitdiff
|
tree
2020-05-04
P
aul Bauer
Fix c
m
ake err
o
r: Mixed styles of target_link_li
b
raries
.
.
.
commit
|
commitdiff
|
tree
2020-05-01
Paul
B
a
u
er
Prepar
e
for 2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
Paul
B
auer
GROMACS
version
2
020
.
2
commit
|
commitdiff
|
tree
2020-04-30
Pau
l
Bau
e
r
P
r
i
n
t ba
s
e co
m
mit fo
r
source linters
commit
|
commitdiff
|
tree
2020-04-30
Paul
Bauer
Fix incorrec
t
header and linter
s
cripts
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
Di
s
a
l
low
combination of gcc > 9 and I
B
M_V
S
X
commit
|
commitdiff
|
tree
2020-04-29
Paul Bau
e
r
Use test conversi
o
n script from source
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Fix segmentation fault in
d
o
_
dssp
commit
|
commitdiff
|
tree
2020-04-27
Pau
l
Bauer
Bui
l
d python pa
c
kage for documentation
builds
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Fix w
a
rn
i
n
g for return type
commit
|
commitdiff
|
tree
2020-04-27
P
a
ul Bauer
F
i
x bug in source verification on Windows
commit
|
commitdiff
|
tree
2020-04-25
Pau
l
Bauer
Fix
copyright
h
eade
r
commit
|
commitdiff
|
tree
2020-04-25
Paul Bauer
Us
e
b
r
anch poi
n
t als
o
for format
a
nd copyrigh
t
check
commit
|
commitdiff
|
tree
2020-04-24
Paul Bauer
Fix paral
l
e
l t
e
sti
n
g
commit
|
commitdiff
|
tree
2020-04-22
Paul Bauer
Copy of C
I
from master t
o
2020
commit
|
commitdiff
|
tree
2020-03-22
P
a
ul Bauer
F
i
x release builds on Gitla
b
with reg
r
e
ssion
t
ests
commit
|
commitdiff
|
tree
2020-03-22
Paul B
a
u
e
r
Add Document
a
tion build
t
o script
commit
|
commitdiff
|
tree
2020-03-20
P
aul Bauer
Add script to generate
CI
Docker files
commit
|
commitdiff
|
tree
2020-03-19
Paul Bauer
Ad
d
r
equired Infra
s
tru
c
ture for
Gitlab merges
commit
|
commitdiff
|
tree
2020-03-18
Paul Bauer
Fix image mixu
p
for GItl
a
b
do
c
builds
commit
|
commitdiff
|
tree
2020-03-07
Paul Bauer
Add
clang-tidy
s
cript
commit
|
commitdiff
|
tree
2020-03-03
Paul Baue
r
Prepa
r
e for
2020
.
2
commit
|
commitdiff
|
tree
2020-03-03
Paul Bauer
Versio
n
20
2
0
.
1
commit
|
commitdiff
|
tree
2020-03-03
Paul Bauer
Always hash
file
s
wh
e
n building from relea
s
e
t
a
rball
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
A
d
d Cuda build to gi
t
lab CI
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
Revert "R
e
move
frozen atom
s
from
V
CM g
r
oups"
commit
|
commitdiff
|
tree
2020-03-02
P
au
l
Bauer
Remove
fr
o
zen atom
s
from VCM gro
u
ps
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
Merg
e
branch
release-201
9
into releas
e
-
2
020
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
Define all
CPU NB kernel
s
commit
|
commitdiff
|
tree
2020-02-28
Paul
B
auer
Version 2019
.
6
commit
|
commitdiff
|
tree
2020-02-25
Paul Ba
u
er
Av
o
i
d
i
nteger overflow in di
s
per
s
i
o
n correctio
n
commit
|
commitdiff
|
tree
2020-02-25
Paul
Bauer
Rev
e
rt "Expose vs
i
te co
u
n
t
ing"
commit
|
commitdiff
|
tree
2020-02-24
Paul
B
a
u
er
Fi
x
clang-
6
image tem
p
late
commit
|
commitdiff
|
tree
2020-01-29
Paul Bau
e
r
Wo
r
karound for Gitlab archive size
commit
|
commitdiff
|
tree
2020-01-24
P
a
ul Ba
u
e
r
Use ut
f
-8 for
p
yth
o
n file reading
commit
|
commitdiff
|
tree
2020-01-21
Pau
l
B
a
ue
r
F
i
x
do
c
umenta
t
ion error
w
ith doxy
g
en >1
.
8
.
16
commit
|
commitdiff
|
tree
2020-01-17
Paul Bau
e
r
A
ctually fix Gitla
b
d
oc build
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
Fix bad li
n
k in developer d
o
cs
commit
|
commitdiff
|
tree
2020-01-16
Paul Bauer
Fix
n
i
g
htly build failure on
G
itlab
commit
|
commitdiff
|
tree
2020-01-13
Paul Bauer
R
e
vert "Exclude build-system fi
l
es from CPack"
commit
|
commitdiff
|
tree
2020-01-01
Pa
u
l B
a
uer
P
r
epare
for 2020
.
1
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
GROMACS 2020 release
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
Revert "GR
O
MACS 2020 release"
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
GR
O
MACS 2020 release
commit
|
commitdiff
|
tree
2019-12-30
Paul
Bauer
Fix build error with wrong name
f
rom ca
c
h
e
d cmake
f
ile
commit
|
commitdiff
|
tree
2019-12-28
P
a
ul Bauer
Change releng to give
in
f
ormation about Git
l
ab
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Extend
i
nfo
r
m
ation for GPU
update
commit
|
commitdiff
|
tree
2019-12-28
Paul
Bauer
E
x
c
lude build-system files from
C
P
ack
commit
|
commitdiff
|
tree
2019-12-28
Pau
l
Bauer
Re
m
o
v
e
m
embed from fea
t
ures
commit
|
commitdiff
|
tree
2019-12-28
Paul
B
auer
Deprecate support for Armv7
commit
|
commitdiff
|
tree
2019-12-27
P
au
l
Bau
e
r
A
dd co
p
yright
c
heck and improve c
a
che usage
commit
|
commitdiff
|
tree
2019-12-27
P
a
ul Bauer
Merge origin/releas
e
-20
1
9
into r
e
l
ease
-
202
0
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
Add
files
f
or Gitlab C
I
commit
|
commitdiff
|
tree
2019-12-23
Paul
Bauer
Prepare for GROMACS 201
9
.
6
commit
|
commitdiff
|
tree
2019-12-23
Paul
B
aue
r
GROMA
C
S v
e
r
s
ion 2019
.
5
commit
|
commitdiff
|
tree
2019-12-23
Pau
l
Bau
e
r
Revert "Fix t
h
a
t
tests intended for multiple ra
n
ks
.
.
.
commit
|
commitdiff
|
tree
2019-12-20
Paul Ba
u
er
Fix
w
rong hea
d
er in
release notes
commit
|
commitdiff
|
tree
2019-12-20
P
a
ul Bauer
GRO
M
ACS 2020 release candidate
commit
|
commitdiff
|
tree
2019-12-19
Paul B
a
uer
Fix re
g
r
e
s
siontests f
a
iling with
c
test
commit
|
commitdiff
|
tree
2019-12-18
Paul Bau
e
r
Add
abil
i
ty to set OMP an
d
tM
P
I thread
for ct
e
st
commit
|
commitdiff
|
tree
2019-12-18
Paul
B
auer
I
g
nore buil
d
hos
t
for CI bui
l
ds
commit
|
commitdiff
|
tree
2019-12-17
P
a
ul Ba
u
e
r
Test
p
arallel mpi only
with op
e
nmp
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Set correc
t
dependenc
y
for doc build on gm
x
api
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
F
i
x
com
p
ile
r
w
arni
n
g a
b
o
u
t
e
xtra
;
commit
|
commitdiff
|
tree
2019-12-17
Paul Baue
r
F
i
x
formatting
error
commit
|
commitdiff
|
tree
2019-12-16
Pa
u
l Bauer
Fix torsio
n
angl
e
calculation
commit
|
commitdiff
|
tree
2019-12-13
Paul Bau
e
r
Ch
e
ck for using correct hwloc
h
e
a
d
ers and runtime
commit
|
commitdiff
|
tree
2019-12-03
Pa
u
l Bauer
Third beta release
of GR
O
M
A
CS 2
0
20
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Rev
e
rt "Enable
GPU update with DD when
GPU comm
feat
u
res
.
.
.
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Fix
n
ightly
build by correct
l
y defining several
commit
|
commitdiff
|
tree
2019-12-02
Paul Ba
u
er
Set up
d
a
t
e to run on G
P
U
by defau
l
t if possible
commit
|
commitdiff
|
tree
2019-12-01
Pau
l
Baue
r
Use DOI for citing in reference m
a
nual sec
t
ion
commit
|
commitdiff
|
tree
2019-11-29
Paul Baue
r
Fix
u
n
a
lig
n
ed access wit
h
A
V
X512
commit
|
commitdiff
|
tree
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