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Make cl_nbparam into a struct
2020-06-25
Arte
m
Zh
m
urov
M
ake cl_
n
b
param
into
a
st
r
u
ct
commit
|
commitdiff
|
tree
2020-06-24
Berk Hess
Add cla
s
s Lis
t
e
d
Forces
commit
|
commitdiff
|
tree
2020-06-24
B
e
rk Hess
Change
g
r
ompp disres cost
to linear
commit
|
commitdiff
|
tree
2020-06-24
Roland Schulz
Fix clFFT build without GMX_LOAD_PLU
G
INS
commit
|
commitdiff
|
tree
2020-06-23
Berk Hess
Add
virtual site wi
t
h one const
r
ucting atom
commit
|
commitdiff
|
tree
2020-06-23
Kevin Bo
y
d
[WIP] Run regression
t
ests unde
r
ASAN
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric I
r
rgang
Re
f
orm
a
t pair
s
.
cpp
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eri
c
I
r
rga
n
g
Us
e
Gr
o
macs::gmx targ
e
t
t
o hint gmxapi
t
es
t
s
.
commit
|
commitdiff
|
tree
2020-06-17
E
r
ik
Li
n
dahl
Simplifie
d
unifor
m
GPU sele
c
tion in CMake
commit
|
commitdiff
|
tree
2020-06-15
Er
i
k Lin
d
ahl
Replace tri
v
alue
o
ptions with plain booleans
commit
|
commitdiff
|
tree
2020-06-12
A
rtem Zhmurov
Repla
c
e compile_cpp_as_cu
d
a(
.
.
.
) wit
h
CUDA runti
m
e
.
.
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
E
r
ic Irrgang
Compartm
e
nt
a
l
ize job rule
s
.
commit
|
commitdiff
|
tree
2020-06-09
A
r
te
m
Z
hm
u
r
ov
M
a
ke SD stuff pr
i
v
a
t
e
for update
.
cpp
commit
|
commitdiff
|
tree
2020-06-09
Artem Zhmu
r
o
v
Make SD
stuff privat
e
for
update
.
cpp
commit
|
commitdiff
|
tree
2020-06-05
B
erk Hess
R
e
mov
e
COM from
S
ETTLE
commit
|
commitdiff
|
tree
2020-06-05
P
a
u
l
Bauer
U
se mo
l
type directly for obtaining residueAtomRanges
commit
|
commitdiff
|
tree
2020-06-04
Paul
Bauer
A
d
d
a
b
i
lity to
chose regressiontest
c
om
m
it a
n
d
branch
commit
|
commitdiff
|
tree
2020-06-04
A
r
t
e
m Zhmurov
Coo
l
quote
commit
|
commitdiff
|
tree
2020-06-03
E
rik Lindahl
Remove
'
register
'
s
t
ora
g
e
class in clFFT
commit
|
commitdiff
|
tree
2020-06-03
Gi
l
les
Gouaillardet
nonbonded-
b
enchmark: ru
n
combrule=none w
h
en the
-
a
l
l
.
.
.
commit
|
commitdiff
|
tree
2020-06-02
Paul Bauer
Add function
t
o get
r
esidue st
a
r
t a
n
d end
commit
|
commitdiff
|
tree
2020-06-01
Mark
Abraham
Fix at
o
mics configure
test
commit
|
commitdiff
|
tree
2020-05-29
Mark Ab
r
aham
Make Cygwin build
w
ork
commit
|
commitdiff
|
tree
2020-05-28
M
.
E
r
ic Irr
g
a
n
g
R
emove unused (and broken)
image from Docke
r
i
mage
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
Ar
t
em Zhmurov
Remov
e
the depe
n
de
n
ce on
C
onstraints object on
t
_
m
dat
o
ms
commit
|
commitdiff
|
tree
2020-05-25
P
aul
B
auer
Fix
c
lang-ti
d
y warnings
commit
|
commitdiff
|
tree
2020-05-23
Paul Bauer
Modernize convert-tp
r
commit
|
commitdiff
|
tree
2020-05-23
Paul Bauer
Add
t
e
s
t
s f
o
r to
o
l help
output writi
n
g
commit
|
commitdiff
|
tree
2020-05-15
Artem Zhmuro
v
U
nify CUDA and Ope
n
C
L
lookup-tabl
e
creatio
n
commit
|
commitdiff
|
tree
2020-05-14
M
.
Er
i
c Irrgang
Reduc
e
c
o
nsole log
output from s
a
mple_restraint tests
.
commit
|
commitdiff
|
tree
2020-05-14
Berk Hess
E
x
tract postProcessForceW
i
thShiftFo
r
ces()
commit
|
commitdiff
|
tree
2020-05-14
Paul
Baue
r
Av
o
id CI erro
r
s
from overloading
r
esour
c
es
commit
|
commitdiff
|
tree
2020-05-12
Berk H
e
s
s
Extract h
e
l
p
er force buffers to
a
separat
e
c
l
ass
commit
|
commitdiff
|
tree
2020-05-12
Berk He
s
s
R
e
f
a
c
tor virtual si
t
e interface
commit
|
commitdiff
|
tree
2020-05-12
Paul Bauer
Fix a
r
chive bui
l
d
commit
|
commitdiff
|
tree
2020-05-06
Pau
l
Bauer
Merge branch 'origin/
r
e
lease-20
2
0' i
n
to master
commit
|
commitdiff
|
tree
2020-05-05
Paul B
a
u
er
Fix copyrigh
t
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
Us
e
tes
t
con
v
e
r
s
ion
s
cript from
s
o
urce
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
Fix incorrect header
and l
i
nter
scri
p
ts
commit
|
commitdiff
|
tree
2020-05-04
Pa
s
c
a
l Merz
C
atch
e
rrors in v-res
c
ale
and Pa
r
rinello-Rahm
a
n checkpoint
i
ng
commit
|
commitdiff
|
tree
2020-05-01
Paul
Bauer
Pr
e
pare for 2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
Pa
u
l Ba
u
e
r
GROMACS vers
i
on 20
2
0
.
2
commit
|
commitdiff
|
tree
2020-04-30
Pa
u
l
B
a
u
e
r
Print ba
s
e commit f
o
r
s
ou
r
ce
l
inter
s
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
Fix
i
ncorrect header and l
i
n
ter
sc
r
ipts
commit
|
commitdiff
|
tree
2020-04-30
Mark Abr
a
ham
Remove
b
undled FindCUDA
.
c
m
ake
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
D
i
s
a
llow combination of
gcc > 9 and IBM_
V
SX
commit
|
commitdiff
|
tree
2020-04-30
Mark Abraham
F
i
x com
p
il
e
r flag report
i
ng
commit
|
commitdiff
|
tree
2020-04-29
Mark Abrah
a
m
Update
c
make versio
n
for
d
ocs con
t
ainer
commit
|
commitdiff
|
tree
2020-04-29
Paul Bauer
Print base commi
t
for sour
c
e
l
inters
commit
|
commitdiff
|
tree
2020-04-29
Paul
Bauer
Us
e
te
s
t conversio
n
script
from source
commit
|
commitdiff
|
tree
2020-04-29
Mark Abraham
Baselin
e
commit
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Bu
i
ld python pa
c
kag
e
f
o
r documentation builds
commit
|
commitdiff
|
tree
2020-04-27
P
aul B
a
u
e
r
Fix warning for
r
etu
r
n typ
e
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Fix bug
i
n source
v
erification on W
i
n
dows
commit
|
commitdiff
|
tree
2020-04-25
P
a
ul Bauer
Us
e
bra
n
c
h point also
f
or format a
n
d copyright check
commit
|
commitdiff
|
tree
2020-04-25
M
.
Eric Irrgang
Note CUDA builds in j
o
b n
a
mes
.
commit
|
commitdiff
|
tree
2020-04-23
Paul B
a
uer
Make clan
g
-tidy script
m
ore robust
commit
|
commitdiff
|
tree
2020-04-23
Paul
B
a
ue
r
Fix parallel testing
commit
|
commitdiff
|
tree
2020-04-23
Mark Abraham
Fix warnings for no-mpi bui
l
d
commit
|
commitdiff
|
tree
2020-04-22
Paul Bauer
Copy o
f
CI from master to 2020
commit
|
commitdiff
|
tree
2020-04-17
Christian Blau
propo
s
e
d
f
i
x
for red
m
ine
bug
#
3403
commit
|
commitdiff
|
tree
2020-04-17
Paul Bauer
F
i
x check sour
c
e n
o
t parsi
n
g
erro
r
s
and
w
a
rnings correctl
y
commit
|
commitdiff
|
tree
2020-04-16
Mark Abraham
Int
r
o
d
u
ce GMX_USE_S
I
MD_K
E
RNELS
cmake op
t
ion
commit
|
commitdiff
|
tree
2020-04-16
Paul Baue
r
Use G
P
U resources f
o
r
b
uild types aga
i
n
commit
|
commitdiff
|
tree
2020-04-15
M
.
Eric
Irrgang
C
h
ange default
C
M
ake ver
s
ion t
o
3
.
1
3
.
0 f
o
r CI images
.
commit
|
commitdiff
|
tree
2020-04-14
Mark Abraham
Fix more clang
warnin
g
s
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eric Irrgang
Fix inv
a
lid gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-04-13
Paul Bauer
F
i
x clang-t
i
dy script and code issue
commit
|
commitdiff
|
tree
2020-04-12
S
zilárd
Pál
l
Fix clang 10 -Wimplicit-int-float-con
v
ersi
o
n war
n
in
g
s
commit
|
commitdiff
|
tree
2020-04-12
Mark A
b
raha
m
Finis
h
remo
v
ing
EN
C
AD shifts and tabl
e
ge
n
e
ration
commit
|
commitdiff
|
tree
2020-04-12
Mark A
b
r
a
ham
Upd
a
t
e
to clang-tidy-9
commit
|
commitdiff
|
tree
2020-04-10
Christoph Junghans
cmake: fix exported target
commit
|
commitdiff
|
tree
2020-04-06
Paul Bauer
Add AMD imag
e
b
u
i
ld,
v
2
commit
|
commitdiff
|
tree
2020-04-02
M
.
Eri
c
Irrgang
M
odernize some Pyt
h
o
n
s
u
bproces
s
c
alls
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric I
r
rgang
Update
s
cripts for all of the requested pre-commit
.
.
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eri
c
Irrga
n
g
Compartmen
t
alize hpccm buil
d
stag
e
s
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Er
i
c
I
rrgang
Be fr
i
end
l
ier
w
.
r
.
t
.
linkchecker
.
commit
|
commitdiff
|
tree
2020-03-23
Paul Bau
e
r
F
i
x release builds
o
n Gitlab with
regressiontests
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
Irrgang
Norma
l
ize some
m
ore job
n
ames
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
I
rrg
a
ng
Simplify archive
.
git
l
ab-c
i
.
yml
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
ic
Irrgang
Remo
v
e
re
d
u
n
dant
j
ob
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrga
n
g
Fix duplicate
variabl
e
s parameter
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eri
c
Irr
g
ang
Add required
Infrastructure for Gitl
a
b m
e
rges
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
N
orm
a
l
i
ze
naming for
grom
a
c
s
b
u
ild/testi
n
g jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irr
g
ang
Remove
some unn
e
cessary indirection in job definitions
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Conso
l
i
d
ate
.
use-clangX CI jo
b
mix-in
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eri
c
Irrgang
Cons
o
li
d
ate
.
us
e
-gccX CI j
o
b mix
-
i
n
.
commit
|
commitdiff
|
tree
2020-03-22
P
aul Ba
u
er
Fix release
builds on Git
l
ab with r
e
gressiontests
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Adop
t
CI jo
b
naming guidelines
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
No
r
malize GitL
a
b
-CI
*
ca
c
he* parameter
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
I
r
r
gang
Merg
e
environment
s
upp
o
r
t
int
o
global
.
g
i
tlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
ric I
r
rgan
g
M
o
v
e
.
buil
d
-template
.
yml d
e
finitions closer
to
p
o
i
nt
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric I
r
rgang
M
e
r
ge *-test-templa
t
e
.
yml
i
nto testi
n
g-matrix
.
gitlab
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge
.
test-runner-templa
t
e
.
yml
i
nto tes
t
ing-ma
t
rix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge
.
test-scr
i
pt-te
m
plate
.
yml into testing-
m
atrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge
.
regressiontes
t
-te
m
p
late
.
y
m
l into archiv
e
config
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
C
onso
l
idate documentatio
n
tem
p
late
s
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Ir
r
gang
Reorg
a
nize release
t
e
m
plate
s
.
commit
|
commitdiff
|
tree
2020-03-22
P
a
ul B
a
u
e
r
Add Documenta
t
i
o
n
b
uild to script
commit
|
commitdiff
|
tree
2020-03-20
Paul
B
auer
Add scri
p
t to gen
e
rate
C
I
Docker
files
commit
|
commitdiff
|
tree
next