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Make SD stuff private for update.cpp
2020-06-09
Artem Z
h
murov
Make SD
s
tuff
p
r
ivate for up
d
a
t
e
.
cpp
commit
|
commitdiff
|
tree
2020-06-09
A
r
tem Zhm
u
r
o
v
Make SD s
t
uf
f
private
f
or update
.
cp
p
commit
|
commitdiff
|
tree
2020-06-05
B
e
rk Hes
s
Remove COM from SETTLE
commit
|
commitdiff
|
tree
2020-06-05
Paul Bau
e
r
Use mol
t
y
p
e
d
irectly
for ob
t
a
i
ning res
i
d
u
eAtomRan
g
es
commit
|
commitdiff
|
tree
2020-06-04
Pa
u
l Bauer
Add
ability to chose regressiont
e
st commit and bra
n
ch
commit
|
commitdiff
|
tree
2020-06-04
A
r
t
e
m Zhmurov
Cool quot
e
commit
|
commitdiff
|
tree
2020-06-03
Erik Lindahl
R
e
move 'register' storage
c
lass in c
l
FF
T
commit
|
commitdiff
|
tree
2020-06-03
Gi
l
le
s
Gouail
l
arde
t
nonbonded-ben
c
hmark: run comb
r
ul
e
=non
e
wh
e
n the -al
l
.
.
.
commit
|
commitdiff
|
tree
2020-06-02
P
aul B
a
u
e
r
Add fun
c
tion
t
o get re
s
idue start and end
commit
|
commitdiff
|
tree
2020-06-01
Mark Abraha
m
F
i
x at
o
mics configu
r
e te
s
t
commit
|
commitdiff
|
tree
2020-05-29
Mark Abraham
Make Cygwin build work
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric
Ir
r
gang
R
e
move unused (and br
o
ken) image from Docker image
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
Art
e
m Zhmurov
Remove
t
h
e dependence
o
n
Constraints object
o
n t_mdatoms
commit
|
commitdiff
|
tree
2020-05-25
P
a
ul Baue
r
Fix clang-tidy warni
n
gs
commit
|
commitdiff
|
tree
2020-05-23
Paul Bauer
Modern
i
ze conv
e
rt-tpr
commit
|
commitdiff
|
tree
2020-05-23
Pa
u
l Ba
u
er
Add t
e
st
s
f
or t
o
ol hel
p
o
utpu
t
writing
commit
|
commitdiff
|
tree
2020-05-15
Ar
t
em Zhmurov
U
n
ify CUDA
a
n
d OpenCL lookup-
t
ab
l
e creation
commit
|
commitdiff
|
tree
2020-05-14
M
.
E
ric Irrg
a
ng
R
e
duce console log
ou
t
put fro
m
sample_restraint
tests
.
commit
|
commitdiff
|
tree
2020-05-14
Berk H
e
ss
Ex
t
ra
c
t postPro
c
essForc
e
Wi
t
hS
h
i
ftForces
(
)
commit
|
commitdiff
|
tree
2020-05-14
Pau
l
Baue
r
Avoid CI error
s
from overloading
r
eso
u
rces
commit
|
commitdiff
|
tree
2020-05-12
Berk Hess
E
x
tract helper fo
r
ce buffers to a separate
class
commit
|
commitdiff
|
tree
2020-05-12
Be
r
k Hess
Refactor virtual site i
n
terface
commit
|
commitdiff
|
tree
2020-05-12
Pa
u
l
Baue
r
Fix arc
h
ive build
commit
|
commitdiff
|
tree
2020-05-06
Paul B
a
uer
Merge bra
n
ch 'orig
i
n/r
e
lease-2020' int
o
master
commit
|
commitdiff
|
tree
2020-05-05
P
aul Bauer
Fix copyr
i
gh
t
commit
|
commitdiff
|
tree
2020-05-04
Pau
l
Bauer
U
se test convers
i
on script from source
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
F
i
x inco
r
rect
h
eader
and l
i
nter
s
cripts
commit
|
commitdiff
|
tree
2020-05-04
Pascal Merz
Cat
c
h e
r
rors i
n
v
-
rescale an
d
Parrine
l
lo-Rahm
a
n
c
h
eckpointing
commit
|
commitdiff
|
tree
2020-05-01
Paul Bauer
P
repare for 2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
Paul Baue
r
GR
O
MACS
v
ersion 2
0
20
.
2
commit
|
commitdiff
|
tree
2020-04-30
P
aul
B
a
u
er
Print base
c
o
m
m
i
t for source linters
commit
|
commitdiff
|
tree
2020-04-30
Paul Bau
e
r
Fi
x
incorrec
t
hea
d
er and linter scripts
commit
|
commitdiff
|
tree
2020-04-30
Mark
Abraham
Remove bundled
Fin
d
CUDA
.
c
make
commit
|
commitdiff
|
tree
2020-04-30
Pa
u
l
Bauer
D
isa
l
low com
b
ina
t
i
o
n of gcc >
9
and IBM
_
VSX
commit
|
commitdiff
|
tree
2020-04-30
Mark Abraham
Fix compiler flag rep
o
rting
commit
|
commitdiff
|
tree
2020-04-29
Mark Abraham
Update cmake version for docs cont
a
ine
r
commit
|
commitdiff
|
tree
2020-04-29
Paul B
a
uer
Print base commit
f
or sourc
e
lin
t
ers
commit
|
commitdiff
|
tree
2020-04-29
Paul Ba
u
er
Use test co
n
version s
c
rip
t
f
r
om sourc
e
commit
|
commitdiff
|
tree
2020-04-29
Mar
k
Abraham
B
a
s
eline co
m
mit
commit
|
commitdiff
|
tree
2020-04-27
Pa
u
l
B
a
u
e
r
B
u
ild python package for documen
t
at
i
on builds
commit
|
commitdiff
|
tree
2020-04-27
Pau
l
B
auer
Fix
warning f
o
r re
t
u
r
n type
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
F
ix bug in source verif
i
c
ation on Windo
w
s
commit
|
commitdiff
|
tree
2020-04-25
Paul Bauer
Use b
r
anch
p
oint als
o
for f
o
rmat and copyright check
commit
|
commitdiff
|
tree
2020-04-25
M
.
E
r
ic Irrgang
Note CUDA buil
d
s i
n
job na
m
es
.
commit
|
commitdiff
|
tree
2020-04-23
Paul Bauer
Make cl
a
ng-tidy scrip
t
more robust
commit
|
commitdiff
|
tree
2020-04-23
Paul Bauer
Fi
x
p
arallel testing
commit
|
commitdiff
|
tree
2020-04-23
M
a
rk
A
b
r
aham
Fix w
a
r
nin
g
s for no-m
p
i build
commit
|
commitdiff
|
tree
2020-04-22
Pau
l
Bauer
Copy of CI from
m
aster to 2020
commit
|
commitdiff
|
tree
2020-04-17
Christian Blau
proposed fix f
o
r r
e
dmine
b
ug #3403
commit
|
commitdiff
|
tree
2020-04-17
Paul Bauer
Fix check source not parsi
n
g errors a
n
d war
n
ings correct
l
y
commit
|
commitdiff
|
tree
2020-04-16
Mark Abraham
Introduce
GMX
_
U
S
E_SIMD_KERNELS cmake op
t
ion
commit
|
commitdiff
|
tree
2020-04-16
Pau
l
B
aue
r
Use
G
PU reso
u
rces fo
r
build type
s
ag
a
in
commit
|
commitdiff
|
tree
2020-04-15
M
.
Er
i
c Irrga
n
g
Change default CMake version to 3
.
1
3
.
0 for CI
imag
e
s
.
commit
|
commitdiff
|
tree
2020-04-14
M
a
rk Abr
a
ham
Fix more clang warnings
commit
|
commitdiff
|
tree
2020-04-14
M
.
Er
i
c Irrgang
Fix invalid
g
itlab-
c
i
.
yml
commit
|
commitdiff
|
tree
2020-04-13
Paul Bauer
F
i
x
clang-
t
idy scri
p
t and code issue
commit
|
commitdiff
|
tree
2020-04-12
Szilárd Páll
Fix
clang 10 -W
i
mplicit-i
n
t-float-conversion warnings
commit
|
commitdiff
|
tree
2020-04-12
Mark Abrah
a
m
Finish removing ENCAD shifts and
table ge
n
eratio
n
commit
|
commitdiff
|
tree
2020-04-12
Mark Abrah
a
m
Update to cla
n
g-tidy-
9
commit
|
commitdiff
|
tree
2020-04-10
Christoph Junghans
cma
k
e:
f
ix expo
r
ted target
commit
|
commitdiff
|
tree
2020-04-06
Paul
B
a
uer
Ad
d
AM
D
image build, v2
commit
|
commitdiff
|
tree
2020-04-02
M
.
Eric Irr
g
ang
Mod
e
r
nize
so
m
e Pyth
o
n su
b
process call
s
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric Irrgang
Upd
a
te
s
cripts for
a
ll of the requested pre-commit
.
.
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrgang
Compar
t
me
n
ta
l
ize
hpcc
m
build stages
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Ir
r
ga
n
g
Be friendlier w
.
r
.
t
.
linkchecker
.
commit
|
commitdiff
|
tree
2020-03-23
Paul Bauer
Fix release builds on G
i
tlab with
r
eg
r
essiontest
s
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric I
r
rgang
N
o
rmal
i
ze s
o
me more
j
ob names
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Simpl
i
f
y arch
i
ve
.
g
i
tlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric I
r
rgang
Re
m
o
v
e redunda
n
t jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Fix dup
l
icate variables
p
aramet
e
r
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
I
rrgang
Add r
e
quired Infrastructure for Gitlab merges
commit
|
commitdiff
|
tree
2020-03-23
M
.
Er
i
c Irr
g
a
ng
Normalize naming for g
r
omacs build/testing jo
b
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Remove some unnecessary indire
c
tio
n
in j
o
b
def
i
nitions
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Er
i
c
Irrgang
Cons
o
l
i
date
.
use-clangX CI job mi
x
-i
n
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Consolidate
.
use
-
g
c
cX CI job mix-
i
n
.
commit
|
commitdiff
|
tree
2020-03-22
Paul Bauer
Fi
x
relea
s
e builds on
Gitlab wit
h
regressio
n
tests
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
A
d
o
pt CI job nam
i
n
g
guidel
i
nes
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Normaliz
e
GitLab-CI *
c
ache* p
a
rameter
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eri
c
Ir
r
gang
Merge e
n
vironm
e
nt s
u
pport into global
.
gitlab
-
ci
.
yml
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irr
g
ang
Move
.
build-
t
emplate
.
y
m
l definitions c
l
oser to p
o
int
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge *-test-templat
e
.
yml in
t
o
t
e
s
ting-m
a
trix
.
g
i
tl
a
b
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge
.
test-runner-template
.
yml into testing-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrg
a
ng
Merge
.
test-script-template
.
yml into
testin
g
-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge
.
regressi
o
ntest-tem
p
late
.
yml
into archive config
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eri
c
Ir
r
g
a
ng
Co
n
solidat
e
documentation
t
em
p
l
a
tes
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Reorganize rele
a
se templates
.
commit
|
commitdiff
|
tree
2020-03-22
P
a
ul Bauer
Ad
d
Documenta
t
i
o
n
bu
i
ld to
script
commit
|
commitdiff
|
tree
2020-03-20
Pa
u
l Bauer
Add s
c
ript to gene
r
ate CI Docker files
commit
|
commitdiff
|
tree
2020-03-19
Paul Bauer
Add requir
e
d
I
n
f
rastru
c
t
ur
e
for Gitlab merge
s
commit
|
commitdiff
|
tree
2020-03-18
Pau
l
Bauer
Fix i
m
age mix
u
p for GI
t
l
ab doc builds
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
Add do
c
ument for containeriza
t
ion infrastructure
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrg
a
ng
Alphabetize list for reada
b
ility
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eri
c
Irrgang
Reformat arg
u
ments
for
readability
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
B
u
ild MPI in D
o
ckerfile
.
commit
|
commitdiff
|
tree
2020-03-13
Artem Zh
m
uro
v
Us
e
DeviceStream init(
.
.
.
) funct
i
on t
o
create streams
commit
|
commitdiff
|
tree
2020-03-13
A
r
tem Zhmu
r
ov
M
a
ke DeviceStream
i
n
t
o a class
commit
|
commitdiff
|
tree
2020-03-13
Berk He
s
s
Add te
s
ts for Ewald s
u
rface ter
m
s
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric Irrgang
Free u
p
Do
c
ker
image tag namespace
.
commit
|
commitdiff
|
tree
2020-03-06
Mark Abraham
S
i
mplify c
o
mpiling GPU
code for tests
commit
|
commitdiff
|
tree
2020-03-04
Paul Ba
u
er
Merge
"Merge branc
h
releas
e
-2020 in
t
o master"
commit
|
commitdiff
|
tree
next