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Make cl_nbparam into a struct
2020-06-25
A
r
tem Zhmurov
Mak
e
cl_nbpar
a
m into a struc
t
commit
|
commitdiff
|
tree
2020-06-24
Berk H
e
ss
Add class ListedForces
commit
|
commitdiff
|
tree
2020-06-24
B
e
r
k H
e
ss
Chan
g
e grompp disres cost
t
o linear
commit
|
commitdiff
|
tree
2020-06-24
R
oland Sc
h
ulz
Fix
c
lFFT bui
l
d without GMX_LOAD_P
L
UGINS
commit
|
commitdiff
|
tree
2020-06-23
Berk Hess
Ad
d
virt
u
al site wi
t
h on
e
constructing atom
commit
|
commitdiff
|
tree
2020-06-23
Kevin Boyd
[WIP] Run
regression t
e
sts under
A
S
AN
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eri
c
I
rrgang
Re
f
ormat pairs
.
cpp
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric I
r
r
g
ang
Use Gromacs::
g
mx targ
e
t to hint gmxapi tests
.
commit
|
commitdiff
|
tree
2020-06-17
Erik
Lindahl
S
i
mplified uniform GPU selection
i
n CMake
commit
|
commitdiff
|
tree
2020-06-15
Erik Lind
a
h
l
Rep
l
ace tri
v
alue opti
o
ns wi
t
h plain bo
o
l
e
a
ns
commit
|
commitdiff
|
tree
2020-06-12
Artem Z
h
mu
r
ov
Replace compile_cp
p
_
a
s_cuda
(
.
.
.
) with CUDA runtim
e
.
.
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eric I
r
r
g
a
n
g
Compartm
e
n
t
alize job rules
.
commit
|
commitdiff
|
tree
2020-06-09
A
rtem Zhm
u
rov
Make
S
D s
t
u
ff private for u
p
date
.
c
pp
commit
|
commitdiff
|
tree
2020-06-09
Artem
Z
hm
u
r
ov
Make SD s
t
uff private for u
p
d
a
te
.
c
pp
commit
|
commitdiff
|
tree
2020-06-05
Berk H
e
ss
Rem
o
v
e COM from
S
ETTLE
commit
|
commitdiff
|
tree
2020-06-05
Pa
u
l Bauer
Use moltype direct
l
y
f
or obtaining resi
d
ue
A
tomRanges
commit
|
commitdiff
|
tree
2020-06-04
Pau
l
Bau
e
r
Add ability
t
o ch
o
se regre
s
siontest commit and br
a
nc
h
commit
|
commitdiff
|
tree
2020-06-04
A
rtem Zhm
u
rov
Cool quote
commit
|
commitdiff
|
tree
2020-06-03
E
r
ik Lindahl
Remove 'regis
t
er' storage
c
lass in clFFT
commit
|
commitdiff
|
tree
2020-06-03
Gilles Gouaillardet
n
onbonded-benc
h
m
a
rk: run combrule=none when the
-
a
ll
.
.
.
commit
|
commitdiff
|
tree
2020-06-02
Paul Bauer
Add function
to get residue start and end
commit
|
commitdiff
|
tree
2020-06-01
Mark
A
braham
Fix atomics configure
test
commit
|
commitdiff
|
tree
2020-05-29
Mark Abraham
Make Cygwin build wo
r
k
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eri
c
Irrgang
Remo
v
e
unu
s
ed (and broken) image from Docker image
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
A
r
tem Z
h
m
urov
Remove the
dependence on Constrain
t
s obje
c
t on
t
_mdatom
s
commit
|
commitdiff
|
tree
2020-05-25
Paul B
a
u
er
F
ix clang-
t
i
dy
warnin
g
s
commit
|
commitdiff
|
tree
2020-05-23
Paul
B
a
uer
Moderniz
e
convert-tpr
commit
|
commitdiff
|
tree
2020-05-23
Paul Bauer
Add
t
e
sts
f
or to
o
l
help outpu
t
w
r
itin
g
commit
|
commitdiff
|
tree
2020-05-15
Artem Zhmurov
U
nify CUDA and O
p
enCL
look
u
p-table creation
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric
I
r
rg
a
ng
R
educe conso
l
e log
output from sam
p
l
e_r
e
straint test
s
.
commit
|
commitdiff
|
tree
2020-05-14
Berk He
s
s
Extract postPr
o
cessFor
c
eWi
t
hSh
i
ftF
o
rc
e
s()
commit
|
commitdiff
|
tree
2020-05-14
Pau
l
Bauer
A
void CI erro
r
s
from overloading resources
commit
|
commitdiff
|
tree
2020-05-12
B
e
r
k He
s
s
Extract he
l
per force b
u
ffers to
a separa
t
e class
commit
|
commitdiff
|
tree
2020-05-12
Berk Hess
Refact
o
r virtual site interface
commit
|
commitdiff
|
tree
2020-05-12
Paul Bauer
Fix archive build
commit
|
commitdiff
|
tree
2020-05-06
Paul Baue
r
Mer
g
e branc
h
'origin/release-20
2
0' into mast
e
r
commit
|
commitdiff
|
tree
2020-05-05
Paul Bauer
Fix copy
r
ight
commit
|
commitdiff
|
tree
2020-05-04
P
aul Bauer
U
s
e
t
est conversion script from so
u
rce
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
Fix inc
o
rrect heade
r
a
n
d linter scripts
commit
|
commitdiff
|
tree
2020-05-04
Pasca
l
Merz
Catch
err
o
rs in v-rescale and Par
r
inello-R
a
h
man checkpointing
commit
|
commitdiff
|
tree
2020-05-01
Paul Bauer
Pre
p
are for 2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
Pau
l
Bauer
GROM
A
CS
v
e
rsio
n
2020
.
2
commit
|
commitdiff
|
tree
2020-04-30
P
a
ul
B
auer
Print
base commit f
o
r
source
l
inters
commit
|
commitdiff
|
tree
2020-04-30
P
aul
B
aue
r
Fix incorrect hea
d
er and linter
s
cri
p
ts
commit
|
commitdiff
|
tree
2020-04-30
Mark Abraha
m
Remove b
u
n
d
led FindCUDA
.
cm
a
k
e
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
Disa
l
low
combination of gcc >
9 and
IBM
_
VSX
commit
|
commitdiff
|
tree
2020-04-30
Mark Abra
h
a
m
F
i
x c
o
mpile
r
fl
a
g reporting
commit
|
commitdiff
|
tree
2020-04-29
Mark Abraha
m
Update cmake version
f
or docs conta
i
ne
r
commit
|
commitdiff
|
tree
2020-04-29
Paul Bauer
P
rint base
c
ommit for source
l
i
n
ters
commit
|
commitdiff
|
tree
2020-04-29
Paul Bau
e
r
Use t
e
st conversion scr
i
pt from source
commit
|
commitdiff
|
tree
2020-04-29
Mark Abra
h
am
Base
l
ine
c
ommit
commit
|
commitdiff
|
tree
2020-04-27
Pa
u
l Bau
e
r
B
u
i
ld pyt
h
on package for documentation builds
commit
|
commitdiff
|
tree
2020-04-27
Paul B
a
uer
Fix warni
n
g fo
r
ret
u
r
n
ty
p
e
commit
|
commitdiff
|
tree
2020-04-27
Pau
l
Bauer
Fix bug i
n
source verification
o
n Wind
o
ws
commit
|
commitdiff
|
tree
2020-04-25
Paul Bauer
Use b
r
anch poi
n
t
a
lso for format and copyrig
h
t check
commit
|
commitdiff
|
tree
2020-04-25
M
.
Eric Ir
r
gang
Note C
U
D
A
builds in job names
.
commit
|
commitdiff
|
tree
2020-04-23
Paul Bauer
Make clang-tidy
script m
o
re robust
commit
|
commitdiff
|
tree
2020-04-23
Pa
u
l Bauer
Fix
parall
e
l
t
est
i
ng
commit
|
commitdiff
|
tree
2020-04-23
Mark Abraha
m
F
ix warnings for no-mpi
build
commit
|
commitdiff
|
tree
2020-04-22
Pa
u
l
Ba
u
e
r
Copy
of CI from master to
2020
commit
|
commitdiff
|
tree
2020-04-17
Ch
r
is
t
ian Blau
p
ropos
e
d f
i
x for redmine bug #
3
403
commit
|
commitdiff
|
tree
2020-04-17
Paul Bauer
Fix c
h
eck s
o
urce not parsing erro
r
s
and warnings c
o
rrec
t
ly
commit
|
commitdiff
|
tree
2020-04-16
Mark Abra
h
am
In
t
r
o
duce GM
X
_U
S
E_S
I
M
D_KERNELS cmake option
commit
|
commitdiff
|
tree
2020-04-16
Paul Bauer
Use GPU resources for build t
y
p
e
s
ag
a
in
commit
|
commitdiff
|
tree
2020-04-15
M
.
Eric Irrgang
Change
default C
M
a
k
e
v
ersion to
3
.
13
.
0 for CI images
.
commit
|
commitdiff
|
tree
2020-04-14
Mark Abraham
Fix more
c
lang warnin
g
s
commit
|
commitdiff
|
tree
2020-04-14
M
.
Er
i
c I
r
r
g
a
ng
Fix invalid gitlab
-
ci
.
ym
l
commit
|
commitdiff
|
tree
2020-04-13
Pau
l
Bauer
Fix cla
n
g-tidy script and code issue
commit
|
commitdiff
|
tree
2020-04-12
Szilárd
Páll
F
ix clan
g
10 -Wimplicit-
i
n
t
-
float-conversio
n
warnings
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
Finish re
m
ov
i
n
g
ENCAD shifts and table gene
r
a
t
ion
commit
|
commitdiff
|
tree
2020-04-12
Mar
k
Abraham
Update to
c
la
n
g-tidy-
9
commit
|
commitdiff
|
tree
2020-04-10
C
h
ristop
h
Jun
g
hans
cmake:
f
ix exporte
d
target
commit
|
commitdiff
|
tree
2020-04-06
Paul
B
auer
Add
AMD image build, v2
commit
|
commitdiff
|
tree
2020-04-02
M
.
Eric Ir
r
gang
Mod
e
rnize some P
y
thon subproc
e
ss ca
l
ls
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eri
c
Irrgang
U
pdate s
c
ripts
for all of the requested pre-commit
.
.
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrgang
Compartmentali
z
e hp
c
cm
build
stage
s
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric
Irrgan
g
Be
f
riendlier w
.
r
.
t
.
l
i
nkchecker
.
commit
|
commitdiff
|
tree
2020-03-23
Paul
B
auer
Fix release b
u
ilds on Gitlab with regressiontests
commit
|
commitdiff
|
tree
2020-03-23
M
.
Er
i
c Irrgang
Normalize
s
o
m
e
m
o
r
e
job
n
a
mes
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
S
i
m
plify ar
c
hive
.
gitlab-c
i
.
yml
commit
|
commitdiff
|
tree
2020-03-23
M
.
Er
i
c Irrga
n
g
Remov
e
redundant jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eri
c
Irrgang
Fix duplicate va
r
iable
s
parameter
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgan
g
Add
r
eq
u
ired In
f
rast
r
ucture for Gitlab merg
e
s
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
ri
c
I
r
rgang
Normalize nami
n
g fo
r
g
r
omac
s
build/testin
g
job
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Remove some unnecessary ind
i
rectio
n
in
j
ob de
f
initions
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrga
n
g
C
onsolidate
.
use-clang
X
C
I job
m
ix-
i
n
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Ir
r
gang
Consol
i
d
a
te
.
use
-
g
c
c
X CI
j
ob mix-in
.
commit
|
commitdiff
|
tree
2020-03-22
Paul Bauer
F
i
x release
builds on Gitla
b
w
i
th
r
egressiontests
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
Irrgang
Adopt CI job naming gu
i
delines
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Normalize
G
i
t
Lab-CI *
c
ache* parameter
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric I
r
rgang
M
e
rge
environment su
p
port i
n
to
glob
a
l
.
git
l
ab-c
i
.
yml
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c I
r
rgang
Move
.
b
u
ild-template
.
yml definitions closer to point
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
I
r
r
g
a
ng
M
e
rge *-tes
t
-template
.
yml into testing-matrix
.
gi
t
lab
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Irr
g
a
n
g
Merge
.
test-runner-template
.
y
m
l into
t
esting-m
a
trix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Irrgang
Merge
.
test-script-template
.
ym
l
into testing-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge
.
regressiontest-templat
e
.
yml into ar
c
hive config
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
I
rrgang
C
on
s
olidate
d
ocumentat
i
on templates
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
ri
c
Irr
g
ang
R
e
organize rel
e
ase t
e
mpla
t
e
s
.
commit
|
commitdiff
|
tree
2020-03-22
Paul Bau
e
r
Add Documentation
bu
i
ld t
o
script
commit
|
commitdiff
|
tree
2020-03-20
Paul Bau
e
r
A
dd
s
c
r
i
pt to generate
CI Docker files
commit
|
commitdiff
|
tree
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