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Make Cygwin build work
2020-05-29
M
ark
A
brah
a
m
Make Cygwin build work
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric Irrgang
Remove unused (and bro
k
en) im
a
ge from Doc
k
e
r image
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
Artem
Zhmurov
Remove
the depende
n
ce
on
C
onstraints ob
j
ect on t_mdatoms
commit
|
commitdiff
|
tree
2020-05-25
Paul
B
auer
Fix clang
-
t
i
dy warnings
commit
|
commitdiff
|
tree
2020-05-23
Paul Bauer
Mode
r
nize convert-tp
r
commit
|
commitdiff
|
tree
2020-05-23
Paul Bauer
Add tests for tool help output writ
i
ng
commit
|
commitdiff
|
tree
2020-05-15
Artem Zhmurov
Unify C
U
DA and OpenCL looku
p
-ta
b
le creation
commit
|
commitdiff
|
tree
2020-05-14
M
.
Er
i
c Ir
r
gang
Reduce co
n
sole lo
g
output from sam
p
le_restra
i
nt tests
.
commit
|
commitdiff
|
tree
2020-05-14
Berk Hess
Extract pos
t
Pro
c
essForceWithShiftForces()
commit
|
commitdiff
|
tree
2020-05-14
P
a
ul Bau
e
r
Av
o
id CI
e
rrors
f
rom overloading res
o
urc
e
s
commit
|
commitdiff
|
tree
2020-05-12
Berk Hes
s
E
x
t
ract
helper
fo
r
ce buffers to
a
s
e
parat
e
class
commit
|
commitdiff
|
tree
2020-05-12
Berk He
s
s
Refactor virtua
l
site i
n
terface
commit
|
commitdiff
|
tree
2020-05-12
Paul B
a
uer
Fix arch
i
ve bui
l
d
commit
|
commitdiff
|
tree
2020-05-06
Paul
B
auer
Merg
e
branch 'ori
g
in
/
r
ele
a
se
-
2020'
i
nto master
commit
|
commitdiff
|
tree
2020-05-05
Pau
l
Bauer
Fix copyri
g
ht
commit
|
commitdiff
|
tree
2020-05-04
Paul Baue
r
Use test conversion scrip
t
from source
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
F
i
x
incorrect header and linte
r
s
c
r
i
pts
commit
|
commitdiff
|
tree
2020-05-04
Pasca
l
Merz
Catch e
r
rors in
v-rescale and Parrinello-Rah
m
an checkpointi
n
g
commit
|
commitdiff
|
tree
2020-05-01
Pa
u
l
B
aue
r
Prepare for 2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
GROMACS ve
r
si
o
n
20
2
0
.
2
commit
|
commitdiff
|
tree
2020-04-30
Paul Ba
u
er
Print base co
m
mit for sou
r
ce linters
commit
|
commitdiff
|
tree
2020-04-30
Pau
l
B
auer
Fix i
n
correct head
e
r and linter scripts
commit
|
commitdiff
|
tree
2020-04-30
Mark Abraha
m
R
emove bund
l
ed Fin
d
CUD
A
.
c
make
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
Dis
a
l
low combinati
o
n
of gcc >
9 a
n
d
IBM_VSX
commit
|
commitdiff
|
tree
2020-04-30
M
a
rk Abraham
Fix compiler flag r
e
p
o
rting
commit
|
commitdiff
|
tree
2020-04-29
Mark Abraha
m
Up
d
ate cmake version for docs cont
a
ine
r
commit
|
commitdiff
|
tree
2020-04-29
Paul Ba
u
er
Print base commit for source linte
r
s
commit
|
commitdiff
|
tree
2020-04-29
Paul
B
auer
Use test
c
onversion script fro
m
source
commit
|
commitdiff
|
tree
2020-04-29
Mark Abrah
a
m
Baseline
c
ommit
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Build python package
for
document
a
tion
builds
commit
|
commitdiff
|
tree
2020-04-27
P
a
u
l Bauer
Fix
warning for return
t
ype
commit
|
commitdiff
|
tree
2020-04-27
Paul
Bauer
Fix bug in so
u
rce
v
erification on Win
d
ows
commit
|
commitdiff
|
tree
2020-04-25
Paul
B
auer
Use br
a
nch
p
oint al
s
o for format and copyr
i
g
h
t
c
hec
k
commit
|
commitdiff
|
tree
2020-04-25
M
.
E
r
ic Irr
g
ang
Note CUD
A
builds in job n
a
mes
.
commit
|
commitdiff
|
tree
2020-04-23
P
aul Bauer
Make clang-tidy script m
o
re
r
obust
commit
|
commitdiff
|
tree
2020-04-23
Pau
l
B
auer
Fix para
l
lel t
e
sting
commit
|
commitdiff
|
tree
2020-04-23
Mark Abraham
Fix warni
n
gs for no-mpi
bu
i
ld
commit
|
commitdiff
|
tree
2020-04-22
P
a
u
l Ba
u
e
r
Copy of CI from mas
t
e
r to 2020
commit
|
commitdiff
|
tree
2020-04-17
Chri
s
tian B
l
au
pro
p
osed fix for re
d
mine bug #3403
commit
|
commitdiff
|
tree
2020-04-17
Paul Bau
e
r
Fix
c
heck source
n
ot parsing
errors and
w
a
rnings correctly
commit
|
commitdiff
|
tree
2020-04-16
Mark Abraham
In
t
roduce GMX_USE_SIMD_KERNELS cmake
op
t
ion
commit
|
commitdiff
|
tree
2020-04-16
Paul B
a
uer
Us
e
GPU r
e
sources for build ty
p
e
s
ag
a
i
n
commit
|
commitdiff
|
tree
2020-04-15
M
.
E
r
ic Ir
r
gang
C
h
a
nge def
a
u
lt CMake version to 3
.
13
.
0
for CI im
a
ge
s
.
commit
|
commitdiff
|
tree
2020-04-14
M
ark Abraham
Fi
x
more clang war
n
in
g
s
commit
|
commitdiff
|
tree
2020-04-14
M
.
E
r
i
c Irrgang
Fi
x
i
nvalid
git
l
ab
-
ci
.
yml
commit
|
commitdiff
|
tree
2020-04-13
P
aul Bau
e
r
Fix clan
g
-tidy script and code i
s
sue
commit
|
commitdiff
|
tree
2020-04-12
Szilárd Páll
Fix clang
10 -Wimpli
c
i
t-int-float-conversion warn
i
ngs
commit
|
commitdiff
|
tree
2020-04-12
Mark Abra
h
am
Finish remov
i
n
g
ENCAD
shifts
a
nd tabl
e
generation
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
Update to c
l
ang-tidy-9
commit
|
commitdiff
|
tree
2020-04-10
Ch
r
istoph Jun
g
ha
n
s
cmake: fix exported
t
arget
commit
|
commitdiff
|
tree
2020-04-06
Pa
u
l Bauer
Add AMD image build, v2
commit
|
commitdiff
|
tree
2020-04-02
M
.
Eric Irr
g
ang
Modernize some Python subpro
c
e
s
s
c
alls
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric Irrgang
Update scripts fo
r
al
l
of th
e
reques
t
ed
pre-commit
.
.
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrgang
Compart
m
e
n
tal
i
ze
h
pccm b
u
i
l
d
stages
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric
Irrgang
Be friendlier w
.
r
.
t
.
linkchecker
.
commit
|
commitdiff
|
tree
2020-03-23
Paul Bauer
Fix release bui
l
ds on Gitl
a
b
with regressiontests
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgan
g
Normalize some more
j
o
b names
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Simplify a
r
chive
.
g
itlab-ci
.
y
ml
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Remov
e
redundant jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
Irrgang
Fix d
u
p
l
icat
e
variables
par
a
mete
r
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
I
rrga
n
g
Add required Infr
a
s
tructure for Gitla
b
merges
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
Irrgang
Normalize naming for gromacs build/testing job
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Remove
some unnecessar
y
indirectio
n
in job defi
n
itions
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Er
i
c Irrgang
C
onsolid
a
te
.
use-
c
langX CI job mix
-
in
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
Irrgan
g
Conso
l
idate
.
use-gccX CI job mix-in
.
commit
|
commitdiff
|
tree
2020-03-22
Paul Bauer
Fix
r
elease builds on Gitlab with reg
r
ess
i
ontests
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
Irrgan
g
Ad
o
pt
CI jo
b
naming guidelines
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eri
c
Irrg
a
n
g
Norma
l
ize GitLab-CI *cac
h
e*
p
arameter
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Ir
r
gang
Merge envi
r
onm
e
nt
s
up
p
ort into global
.
git
l
ab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eri
c
Irrgang
M
ove
.
build
-
tem
p
late
.
ym
l
definitions closer to point
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
M
e
rge *
-
test
-
template
.
yml in
t
o t
e
sting-matrix
.
gitlab
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
I
r
r
g
ang
Merge
.
test-
r
unner-
t
emplate
.
yml
i
nto test
i
ng-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merg
e
.
te
s
t-script-
t
emplat
e
.
yml
into t
e
sting-
m
at
r
ix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Irrgang
Merge
.
reg
r
essiontest-template
.
yml into archive co
n
fig
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Cons
o
li
d
ate
d
ocumentation
te
m
pl
a
tes
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Reorgani
z
e release te
m
plates
.
commit
|
commitdiff
|
tree
2020-03-22
Paul
Bauer
A
d
d
Documentat
i
on b
u
ild to sc
r
i
p
t
commit
|
commitdiff
|
tree
2020-03-20
P
a
ul
B
auer
Add script to gen
e
rate CI
D
ocke
r
files
commit
|
commitdiff
|
tree
2020-03-19
Paul Ba
u
er
Add required Infrastructure for Gitlab merge
s
commit
|
commitdiff
|
tree
2020-03-18
P
a
ul
B
auer
Fix image mixup f
o
r GItlab d
o
c buil
d
s
commit
|
commitdiff
|
tree
2020-03-16
M
.
Er
i
c Irrga
n
g
Add d
o
cument for c
o
ntai
n
eriza
t
ion inf
r
astruct
u
r
e
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrga
n
g
A
l
pha
b
etize
lis
t
for readability
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irr
g
ang
R
eformat arguments fo
r
readabili
t
y
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
Bu
i
ld MPI in D
o
ckerfile
.
commit
|
commitdiff
|
tree
2020-03-13
Arte
m
Zh
m
uro
v
Us
e
DeviceSt
r
eam init(
.
.
.
) function to create
streams
commit
|
commitdiff
|
tree
2020-03-13
Art
e
m
Zhmurov
Ma
k
e DeviceStream into a class
commit
|
commitdiff
|
tree
2020-03-13
Ber
k
Hess
Add tests for Ewald surface terms
commit
|
commitdiff
|
tree
2020-03-09
M
.
Er
i
c Irrg
a
n
g
Free
u
p
Docke
r
i
m
ag
e
t
a
g namesp
a
ce
.
commit
|
commitdiff
|
tree
2020-03-06
Mark
Abraham
Simplify
compiling GPU code f
o
r test
s
commit
|
commitdiff
|
tree
2020-03-04
Paul B
a
ue
r
Merge "
M
er
g
e branch release
-
2020 into master"
commit
|
commitdiff
|
tree
2020-03-04
Christian
Bl
a
u
S
ave exc
l
uded non
-
bonded i
n
teract
i
ons
i
n
.
tpr
file
commit
|
commitdiff
|
tree
2020-03-04
Chri
s
ti
a
n Blau
Add classhelper macro to
f
orbid copy, move and any
.
.
.
commit
|
commitdiff
|
tree
2020-03-04
Paul
B
aue
r
Merge br
a
n
ch rele
a
se-2020 into master
commit
|
commitdiff
|
tree
2020-03-03
P
a
u
l
Bauer
Pr
e
pare for 2020
.
2
commit
|
commitdiff
|
tree
2020-03-03
Paul B
a
u
e
r
Version 2020
.
1
commit
|
commitdiff
|
tree
2020-03-03
Alan G
r
ay
A
l
low
PME
c
oordinate sen
d
b
ef
o
re H
2
D co
o
r
d
inate transf
e
r
commit
|
commitdiff
|
tree
2020-03-03
Magnus Lundborg
Store dHdL fo
r
all neighbo
r
lambdas
commit
|
commitdiff
|
tree
2020-03-02
Berk
H
e
s
s
Fix gro
m
pp
u
n
b
ound atom check
commit
|
commitdiff
|
tree
2020-03-02
B
e
rk Hess
Fix nrdf with par
t
ia
l
C
OMM removal
commit
|
commitdiff
|
tree
2020-03-02
Paul Bau
e
r
Revert "Remove
fr
o
zen at
o
ms from VCM groups"
commit
|
commitdiff
|
tree
next