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Make SD stuff private for update.cpp
2020-06-09
Artem Zh
m
u
rov
Mak
e
S
D
stuff private
f
or update
.
cpp
commit
|
commitdiff
|
tree
2020-06-05
B
e
r
k
H
e
ss
Remove COM fro
m
SETTL
E
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
U
se moltype
directly f
o
r o
b
taining residueAt
o
mRanges
commit
|
commitdiff
|
tree
2020-06-04
Paul Bau
e
r
A
d
d
a
bil
i
ty to chose regression
t
est
c
ommit an
d
branch
commit
|
commitdiff
|
tree
2020-06-04
Art
e
m Zhmurov
C
o
o
l
qu
o
te
commit
|
commitdiff
|
tree
2020-06-03
E
rik Linda
h
l
Remove 'reg
i
s
ter'
storage class
i
n clFFT
commit
|
commitdiff
|
tree
2020-06-03
Gilles Go
u
ail
l
ardet
nonbonded-benchmark: run combrule=none when the -all
.
.
.
commit
|
commitdiff
|
tree
2020-06-02
Paul Ba
u
er
Add function to get residue
s
t
art and
e
nd
commit
|
commitdiff
|
tree
2020-06-01
Ma
r
k Ab
r
aha
m
F
ix atomics configure test
commit
|
commitdiff
|
tree
2020-05-29
Ma
r
k Abraham
Ma
k
e Cygw
i
n build work
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric Irrgang
R
e
move unused (and broken) image fr
o
m Docker image
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
Artem Zhmu
r
ov
Re
m
o
v
e
t
he dependence o
n
Constraints object
on t_
m
datoms
commit
|
commitdiff
|
tree
2020-05-25
Pa
u
l
B
a
uer
Fix c
l
a
n
g
-tid
y
wa
r
n
ing
s
commit
|
commitdiff
|
tree
2020-05-23
Pau
l
Bauer
M
o
derniz
e
c
o
nvert
-
tpr
commit
|
commitdiff
|
tree
2020-05-23
Paul Bauer
Add tests for tool h
e
lp output writing
commit
|
commitdiff
|
tree
2020-05-15
Artem Zhmurov
Unify CUDA a
n
d OpenCL lookup-tab
l
e
c
re
a
tion
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgang
Reduce console
l
o
g output from sample_res
t
ra
i
n
t tests
.
commit
|
commitdiff
|
tree
2020-05-14
Berk H
e
ss
E
x
tra
c
t postProcessFor
c
eWi
t
h
ShiftF
o
rces()
commit
|
commitdiff
|
tree
2020-05-14
Paul Bauer
Av
o
id CI erro
r
s
f
ro
m
ov
e
rloadin
g
res
o
urces
commit
|
commitdiff
|
tree
2020-05-12
Berk Hess
Extract helper force buffers
t
o a sepa
r
ate class
commit
|
commitdiff
|
tree
2020-05-12
B
e
r
k Hess
Refact
o
r
virtual
s
it
e
int
e
r
face
commit
|
commitdiff
|
tree
2020-05-12
P
aul Bauer
Fix archive b
u
ild
commit
|
commitdiff
|
tree
2020-05-06
Paul B
a
uer
M
e
rge branch '
o
rig
i
n/release-2020' into mas
t
e
r
commit
|
commitdiff
|
tree
2020-05-05
Paul Bauer
Fi
x
copyright
commit
|
commitdiff
|
tree
2020-05-04
Pa
u
l Bauer
Us
e
test conversio
n
script fr
o
m so
u
rce
commit
|
commitdiff
|
tree
2020-05-04
Pau
l
Bauer
Fix incor
r
ect header and linter
scripts
commit
|
commitdiff
|
tree
2020-05-04
Pascal Merz
Catch errors
i
n v-res
c
a
le and P
a
r
rin
e
llo-Rahman
chec
k
pointi
n
g
commit
|
commitdiff
|
tree
2020-05-01
Paul B
a
uer
Prepare
f
or
2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
GR
O
MACS version
2020
.
2
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
Print base comm
i
t for source linters
commit
|
commitdiff
|
tree
2020-04-30
P
a
ul Baue
r
Fix incorre
c
t header
and linter scripts
commit
|
commitdiff
|
tree
2020-04-30
Mar
k
Abra
h
a
m
Remove bundled FindCUDA
.
cmake
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
Disallo
w
combinati
o
n of
g
cc
>
9 and IBM_VSX
commit
|
commitdiff
|
tree
2020-04-30
Mark Abraha
m
Fix compiler
f
lag
reporting
commit
|
commitdiff
|
tree
2020-04-29
Mark Abr
a
ham
Up
d
ate cmake version f
o
r docs container
commit
|
commitdiff
|
tree
2020-04-29
P
a
ul Bauer
Print base commit for sour
c
e linters
commit
|
commitdiff
|
tree
2020-04-29
P
a
ul Bauer
Use t
e
st conve
r
sion script from source
commit
|
commitdiff
|
tree
2020-04-29
Ma
r
k Abraham
Baseline commi
t
commit
|
commitdiff
|
tree
2020-04-27
Paul
B
auer
Build python package for docu
m
en
t
a
t
ion builds
commit
|
commitdiff
|
tree
2020-04-27
P
aul Bauer
Fix war
n
ing
for return type
commit
|
commitdiff
|
tree
2020-04-27
P
aul
Bauer
Fix bug
i
n so
u
rce verifica
t
ion on Windows
commit
|
commitdiff
|
tree
2020-04-25
Paul Bauer
Use
b
ranch point also for f
o
rmat an
d
copyright check
commit
|
commitdiff
|
tree
2020-04-25
M
.
Eric Irrgang
Not
e
CUDA builds in job names
.
commit
|
commitdiff
|
tree
2020-04-23
Paul Bauer
Make
clang-tidy script more robust
commit
|
commitdiff
|
tree
2020-04-23
Paul Bauer
Fix parallel testing
commit
|
commitdiff
|
tree
2020-04-23
Mark A
b
raham
Fix warnin
g
s
fo
r
no-mpi build
commit
|
commitdiff
|
tree
2020-04-22
Paul Bauer
C
op
y
of CI from m
a
ster to 2020
commit
|
commitdiff
|
tree
2020-04-17
Christian Blau
p
r
oposed fix f
o
r redmine bu
g
#3403
commit
|
commitdiff
|
tree
2020-04-17
Paul B
a
uer
Fix
check so
u
rce not
p
arsing erro
r
s and w
a
rnings correc
t
ly
commit
|
commitdiff
|
tree
2020-04-16
Mark Abraham
Introduce G
M
X_
U
SE_SIMD
_
KERN
E
LS c
m
ake
o
ption
commit
|
commitdiff
|
tree
2020-04-16
Paul Ba
u
e
r
Use GP
U
r
esources
for build types again
commit
|
commitdiff
|
tree
2020-04-15
M
.
E
ri
c
I
rrgang
C
h
a
nge default CMake v
e
rsion to 3
.
13
.
0
f
or CI
i
mages
.
commit
|
commitdiff
|
tree
2020-04-14
Mark Abraham
Fix more clang wa
r
nings
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eric Irrgang
Fi
x
invalid
g
itl
a
b-ci
.
y
m
l
commit
|
commitdiff
|
tree
2020-04-13
Paul
B
au
e
r
Fix clang-tidy script a
n
d
code issue
commit
|
commitdiff
|
tree
2020-04-12
Szilárd Pá
l
l
Fix clang
1
0 -Wimplicit-
i
nt-float-c
o
nversion warnings
commit
|
commitdiff
|
tree
2020-04-12
Ma
r
k Abraham
Finish
r
e
moving
ENCAD shifts a
n
d tabl
e
generation
commit
|
commitdiff
|
tree
2020-04-12
Mark A
b
raham
Update to clang-t
i
dy-9
commit
|
commitdiff
|
tree
2020-04-10
Christop
h
Junghans
cma
k
e
:
fix exported t
a
rget
commit
|
commitdiff
|
tree
2020-04-06
Pa
u
l Bauer
A
d
d AMD image build, v2
commit
|
commitdiff
|
tree
2020-04-02
M
.
E
ric Irrgang
Mode
r
ni
z
e som
e
Py
t
hon
subprocess calls
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
E
r
ic Irrga
n
g
Update s
c
ripts for all of the requeste
d
pre-com
m
it
.
.
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrg
a
ng
Compartment
a
lize hpccm build s
t
ages
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
E
ri
c
I
rrgang
Be friendlier w
.
r
.
t
.
l
in
k
checke
r
.
commit
|
commitdiff
|
tree
2020-03-23
Paul Bauer
Fix release builds on Gitlab
w
ith reg
r
ess
i
ontests
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
ric Irrgang
Normalize so
m
e more jo
b
names
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
Irrg
a
ng
S
i
mplify archi
v
e
.
gitlab-c
i
.
yml
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
ric Irrgang
Remo
v
e redundant jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Fix duplicate vari
a
bles p
a
rameter
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
ric Irr
g
ang
A
d
d required Inf
r
as
t
ruc
t
ure for Gi
t
lab merges
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
ic
Irrgang
Normalize
naming for gromacs
b
uild/testing job
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
Irrgang
R
emo
v
e some
unnecessa
r
y
i
n
d
ire
c
ti
o
n in job defi
n
itions
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Ir
r
gang
Cons
o
li
d
ate
.
u
s
e-c
l
angX CI job m
i
x-in
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
ic Irrgang
Consolida
t
e
.
use-g
c
c
X CI job mix-i
n
.
commit
|
commitdiff
|
tree
2020-03-22
Paul Bauer
F
i
x release bui
l
ds o
n
Gitlab
with regressiontests
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Adopt CI job naming
g
uidelines
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Norm
a
lize Git
L
ab-CI
*cac
h
e* parame
t
er
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eri
c
Irrgang
Merge environment
s
up
p
ort into
global
.
gitlab-ci
.
y
m
l
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Ir
r
gang
M
ove
.
bui
l
d-template
.
y
m
l defi
n
itions closer to
p
o
i
nt
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrga
n
g
Merge *-test-template
.
yml into te
s
ting-matr
i
x
.
gitlab
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge
.
test-
r
unne
r
-
template
.
yml into testing-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c Irrgang
Me
r
ge
.
t
est-script-template
.
yml into testing-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Irrgang
Merge
.
re
g
ressi
o
n
t
e
s
t-
t
empla
t
e
.
yml into archive config
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Irrgan
g
Consol
i
date documentation
templat
e
s
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
I
r
rga
n
g
Reorganize release templa
t
es
.
commit
|
commitdiff
|
tree
2020-03-22
Paul B
a
uer
Add D
o
cumen
t
ation build to script
commit
|
commitdiff
|
tree
2020-03-20
P
a
ul Bauer
Add script to gen
e
rate CI
D
oc
k
er files
commit
|
commitdiff
|
tree
2020-03-19
Paul Baue
r
Add
r
e
q
u
ired
Infrastruct
u
re for Gitlab
m
erges
commit
|
commitdiff
|
tree
2020-03-18
Paul Bauer
F
i
x image mix
u
p fo
r
GItlab doc
b
u
ilds
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
Add
document
f
or c
o
ntainerizatio
n
infras
t
ructure
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric I
r
rgang
Alphabetize
list
f
or readability
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
Reformat
argumen
t
s for readabil
i
ty
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
E
ri
c
Irrgang
Build MPI in Dockerfile
.
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
Use Device
S
tream
i
nit
(
.
.
.
) fu
n
c
t
i
o
n
to c
r
eate streams
commit
|
commitdiff
|
tree
2020-03-13
A
r
t
e
m
Zhmurov
Make DeviceStrea
m
into a class
commit
|
commitdiff
|
tree
2020-03-13
B
e
r
k
Hess
Ad
d
t
e
sts for
E
wald surfa
c
e terms
commit
|
commitdiff
|
tree
2020-03-09
M
.
Er
i
c
Irrgang
F
r
e
e
u
p
D
o
cker image
ta
g
namespace
.
commit
|
commitdiff
|
tree
2020-03-06
Mark A
b
raham
Simplify compiling
GPU
code for tests
commit
|
commitdiff
|
tree
2020-03-04
Paul B
a
uer
Merge "M
e
rg
e
bra
n
ch releas
e
-2020
i
n
to master"
commit
|
commitdiff
|
tree
2020-03-04
C
h
rist
i
an Blau
Save ex
c
luded non-bo
n
ded i
n
t
e
r
a
ctions in
.
tpr file
commit
|
commitdiff
|
tree
next