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Fix gmx h2order -d option
2020-11-24
Paul Bauer
Fix
g
mx h2o
r
der
-
d op
t
ion
commit
|
commitdiff
|
tree
2020-11-23
Paul
B
aue
r
Fixes for
Intel and container build fixes
commit
|
commitdiff
|
tree
2020-11-11
Paul B
a
uer
Fix gmx do_d
s
sp C
H
ARMM support
commit
|
commitdiff
|
tree
2020-11-11
Paul Ba
u
e
r
Fix seg
m
entation fault in gmx pairdist
commit
|
commitdiff
|
tree
2020-10-13
Paul
Bauer
F
i
x missi
n
g cop
y
right and r
e
lease
notes
commit
|
commitdiff
|
tree
2020-10-07
Pa
u
l Bauer
Fix excessive hackblock warning ou
t
put
commit
|
commitdiff
|
tree
2020-10-06
Pa
u
l B
a
uer
Prep
a
re for
G
ROMACS 20
2
0
.
5
commit
|
commitdiff
|
tree
2020-10-06
P
a
ul B
a
ue
r
GROMACS v
e
rs
i
o
n 2020
.
4
commit
|
commitdiff
|
tree
2020-10-05
Paul Bauer
Fix debug message loca
t
ion
commit
|
commitdiff
|
tree
2020-10-02
Paul
Bauer
Wor
k
-around for
R
DRAND returning -1 on Ryze
n
commit
|
commitdiff
|
tree
2020-10-01
Paul Bau
e
r
Fix post me
r
ge acceptance pipeline for
release
-
2020
commit
|
commitdiff
|
tree
2020-09-30
Paul Bauer
Update CI on 2
0
20
b
ranch
commit
|
commitdiff
|
tree
2020-09-28
Paul Bauer
Change download for regr
e
ssiontest away fr
o
m g
e
rrit
commit
|
commitdiff
|
tree
2020-09-16
P
a
ul Bauer
Break off some tests from
m
drun test
s
commit
|
commitdiff
|
tree
2020-09-15
Pa
u
l Bauer
F
i
x
m
issing include for MSVC build
commit
|
commitdiff
|
tree
2020-07-27
Paul
Bauer
Revert "Change bu
i
ld
s
that use failing do
c
k
e
r co
n
t
ain
e
rs"
commit
|
commitdiff
|
tree
2020-07-09
P
aul Bauer
P
r
epare for
G
R
O
M
ACS
202
0
.
4
commit
|
commitdiff
|
tree
2020-07-09
Paul
B
auer
GROMACS
ver
s
ion 2020
.
3
commit
|
commitdiff
|
tree
2020-07-01
Paul Bauer
Cha
n
ge bu
i
lds tha
t
use faili
n
g
docker co
n
tainers
commit
|
commitdiff
|
tree
2020-06-26
Pa
u
l
Bauer
Ma
k
e DSSP default
p
ath configur
a
ble
commit
|
commitdiff
|
tree
2020-06-12
Pa
u
l
B
auer
Fix false initializa
t
io
n
valu
e
s in
g
mx h
b
ond
commit
|
commitdiff
|
tree
2020-06-11
Paul Baue
r
Fix f
a
lse initializatio
n
values in gmx hbon
d
commit
|
commitdiff
|
tree
2020-06-10
Paul Bauer
Pro
p
e
r fix for gmx do_
d
s
s
p
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
Fix segm
e
ntat
i
on
f
a
u
lt when reading
energy terms
commit
|
commitdiff
|
tree
2020-05-29
P
a
ul Ba
u
er
Cor
r
e
ct r
e
g
u
l
a
r
expression
f
or clang-tidy
.
s
h
commit
|
commitdiff
|
tree
2020-05-22
Paul Bauer
Avoid
p
arsi
n
g
o
f fatalerror
.
cpp as lint failure
commit
|
commitdiff
|
tree
2020-05-05
P
aul Ba
u
er
Fix copyright
commit
|
commitdiff
|
tree
2020-05-04
Paul
Bauer
F
i
x cmake
error:
Mixed
s
t
y
les of tar
g
et_l
i
n
k
_libraries
.
.
.
commit
|
commitdiff
|
tree
2020-05-01
Pa
u
l Bauer
Prepar
e
fo
r
2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
GROMA
C
S version 2020
.
2
commit
|
commitdiff
|
tree
2020-04-30
P
aul
B
a
u
er
Pri
n
t base commit for source
l
inters
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
Fix incorrect header and linter scripts
commit
|
commitdiff
|
tree
2020-04-30
Paul
B
a
u
er
Disallow
c
ombination of gcc > 9 a
n
d IBM_
V
S
X
commit
|
commitdiff
|
tree
2020-04-29
Paul Baue
r
Use test
conversi
o
n
script from s
o
urce
commit
|
commitdiff
|
tree
2020-04-27
Pa
u
l
B
au
e
r
Fix segmentation fault in do_
d
ssp
commit
|
commitdiff
|
tree
2020-04-27
P
a
ul Bauer
B
u
i
ld python package f
o
r
d
ocumentation builds
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Fix warni
n
g fo
r
return type
commit
|
commitdiff
|
tree
2020-04-27
Pau
l
Bauer
Fix bu
g
in source verification
on Windo
w
s
commit
|
commitdiff
|
tree
2020-04-25
Paul Bauer
Fix cop
y
r
ight heade
r
commit
|
commitdiff
|
tree
2020-04-25
Paul Bauer
Use branch point also f
o
r
format a
n
d copyright ch
e
ck
commit
|
commitdiff
|
tree
2020-04-24
Pa
u
l Ba
u
e
r
F
ix p
a
ra
l
le
l
testing
commit
|
commitdiff
|
tree
2020-04-22
P
a
ul
Bauer
Cop
y
of C
I
from m
a
ster to 2020
commit
|
commitdiff
|
tree
2020-03-22
Paul Bauer
Fix
r
ele
a
se builds on Gitlab with regressi
o
ntest
s
commit
|
commitdiff
|
tree
2020-03-22
P
aul Baue
r
Ad
d
Do
c
u
mentation build t
o
sc
r
ip
t
commit
|
commitdiff
|
tree
2020-03-20
Paul Bauer
Add scri
p
t t
o
gen
e
rate CI
D
ock
e
r files
commit
|
commitdiff
|
tree
2020-03-19
Paul
Bauer
Add re
q
uired Infra
s
t
r
ucture fo
r
Gitlab merges
commit
|
commitdiff
|
tree
2020-03-18
Paul Ba
u
er
Fix ima
g
e mixu
p
for GItlab doc builds
commit
|
commitdiff
|
tree
2020-03-07
Paul
Bauer
Add clang-tidy s
c
ript
commit
|
commitdiff
|
tree
2020-03-03
Paul Bauer
Prepare for 2020
.
2
commit
|
commitdiff
|
tree
2020-03-03
Paul
B
a
uer
Ve
r
sion
20
2
0
.
1
commit
|
commitdiff
|
tree
2020-03-03
Paul
B
a
uer
Always hash
f
i
les when bu
i
lding
f
r
om re
l
e
ase ta
r
b
a
l
l
commit
|
commitdiff
|
tree
2020-03-02
P
aul Bauer
A
d
d Cuda bui
l
d t
o
gitlab CI
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
Revert "R
e
move
froz
e
n atoms from VCM gr
o
ups"
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
R
emove
f
rozen atom
s
from
VCM groups
commit
|
commitdiff
|
tree
2020-02-28
Paul B
a
uer
M
e
rge bra
n
ch release-20
1
9 in
t
o
relea
s
e-2020
commit
|
commitdiff
|
tree
2020-02-28
Paul Ba
u
er
Define all CPU NB kerne
l
s
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
Version 2019
.
6
commit
|
commitdiff
|
tree
2020-02-25
Paul
Bauer
Avoid i
n
teger overflow in
d
ispersion co
r
recti
o
n
commit
|
commitdiff
|
tree
2020-02-25
Pau
l
Bauer
Rever
t
"Expose vsite counting"
commit
|
commitdiff
|
tree
2020-02-24
P
a
u
l
Bau
e
r
Fix clang
-
6 im
a
ge template
commit
|
commitdiff
|
tree
2020-01-29
Paul Bauer
Workaround f
o
r Gitlab archi
v
e size
commit
|
commitdiff
|
tree
2020-01-24
Paul Ba
u
er
Use utf-8 fo
r
python file
read
i
ng
commit
|
commitdiff
|
tree
2020-01-21
Paul Bauer
Fix documentation error wi
t
h do
x
ygen >1
.
8
.
16
commit
|
commitdiff
|
tree
2020-01-17
Paul
B
aue
r
Actually fix Gitlab doc bui
l
d
commit
|
commitdiff
|
tree
2020-01-17
Paul
B
auer
Fix bad
l
ink
i
n dev
e
loper docs
commit
|
commitdiff
|
tree
2020-01-16
Paul
B
a
uer
Fix nigh
t
l
y
buil
d
failure on
Gitlab
commit
|
commitdiff
|
tree
2020-01-13
Paul Bauer
R
e
vert
"
E
xclude build-system files fr
o
m CPack"
commit
|
commitdiff
|
tree
2020-01-01
P
a
ul Bauer
Pre
p
are for 2020
.
1
commit
|
commitdiff
|
tree
2020-01-01
P
aul Bauer
GROMAC
S
2020 release
commit
|
commitdiff
|
tree
2020-01-01
Paul Bau
e
r
R
e
ver
t
"GROMACS
2
0
20 release
"
commit
|
commitdiff
|
tree
2020-01-01
P
a
ul Bauer
GROMACS 2020 releas
e
commit
|
commitdiff
|
tree
2019-12-30
Paul Bauer
Fix build error with wrong name f
r
om cache
d
c
m
ak
e
fi
l
e
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Change rele
n
g to give
inf
o
rmatio
n
about Gitlab
commit
|
commitdiff
|
tree
2019-12-28
Paul
Bauer
Ex
t
end information
for G
P
U update
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Exclude build-s
y
stem files from
C
Pack
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Remove membed from feature
s
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Deprec
a
te support fo
r
Armv7
commit
|
commitdiff
|
tree
2019-12-27
Paul Bauer
Add copyright check and im
p
rove ca
c
h
e
usage
commit
|
commitdiff
|
tree
2019-12-27
Paul Bauer
M
e
rge ori
g
in/releas
e
-
2019
i
nto release-2020
commit
|
commitdiff
|
tree
2019-12-23
P
a
ul Bauer
Add files for G
i
tlab CI
commit
|
commitdiff
|
tree
2019-12-23
Paul
B
a
u
er
Prepare fo
r
GROMAC
S
2
0
19
.
6
commit
|
commitdiff
|
tree
2019-12-23
Paul Baue
r
G
ROMA
C
S version 2019
.
5
commit
|
commitdiff
|
tree
2019-12-23
P
a
ul
Bauer
R
e
vert "Fix that tests intended
for multiple ranks
.
.
.
commit
|
commitdiff
|
tree
2019-12-20
Paul Bauer
Fix wron
g
hea
d
er
in release notes
commit
|
commitdiff
|
tree
2019-12-20
Paul Bauer
GRO
M
A
CS 2020 rele
a
se c
a
ndidate
commit
|
commitdiff
|
tree
2019-12-19
Paul Ba
u
er
Fix
regr
e
s
s
iontests f
a
iling with ctest
commit
|
commitdiff
|
tree
2019-12-18
Pa
u
l
Bauer
Add ab
i
lity to set OMP
a
nd tMPI thread for ctes
t
commit
|
commitdiff
|
tree
2019-12-18
Paul Bauer
Ignore build host for CI
b
uilds
commit
|
commitdiff
|
tree
2019-12-17
P
aul Bauer
Test
p
aral
l
el mpi only
w
it
h
openmp
commit
|
commitdiff
|
tree
2019-12-17
P
a
ul
B
auer
Set co
r
r
e
ct
d
ependen
c
y
for doc
b
uild on gmxapi
commit
|
commitdiff
|
tree
2019-12-17
P
aul B
a
ue
r
Fix compiler wa
r
ning about extra
;
commit
|
commitdiff
|
tree
2019-12-17
Paul
B
auer
Fix formatting error
commit
|
commitdiff
|
tree
2019-12-16
Pa
u
l Ba
u
e
r
Fix
t
orsion a
n
gle calc
u
lation
commit
|
commitdiff
|
tree
2019-12-13
Paul Bauer
Check
for u
s
ing correct hwloc headers an
d
runtime
commit
|
commitdiff
|
tree
2019-12-03
Pa
u
l B
a
u
e
r
Third
b
eta
release of GROMA
C
S
2020
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Revert "Ena
b
le
G
PU u
p
date
w
it
h
D
D
w
hen
G
PU
c
omm features
.
.
.
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Fix nightly build
b
y c
o
rrec
t
ly defining se
v
eral
commit
|
commitdiff
|
tree
2019-12-02
Paul
Bauer
Set updat
e
to ru
n
on
G
P
U
by d
e
fault if possibl
e
commit
|
commitdiff
|
tree
2019-12-01
P
aul Bauer
Use DOI
f
or citing in reference manual s
e
c
tion
commit
|
commitdiff
|
tree
2019-11-29
Paul Ba
u
er
Fix un
a
ligned access with AVX512
commit
|
commitdiff
|
tree
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