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Finish removing ENCAD shifts and table generation
2020-04-12
Mark Abraham
Finish r
e
m
o
ving ENCAD shifts
a
nd table gen
e
rati
o
n
commit
|
commitdiff
|
tree
2020-04-12
M
a
rk
A
bra
h
a
m
Up
d
ate to clang-tidy-
9
commit
|
commitdiff
|
tree
2020-04-10
Christoph J
u
n
g
hans
cmake: f
i
x exported ta
r
g
e
t
commit
|
commitdiff
|
tree
2020-04-06
P
au
l
Bauer
Add AMD image build, v2
commit
|
commitdiff
|
tree
2020-04-02
M
.
Eri
c
I
rrgang
Modernize some Python subp
r
ocess c
a
lls
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric
Irrgang
U
pdate sc
r
ipts
f
or all
of the requested pre-c
o
mmit
.
.
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric
Irrgang
C
o
mpartmentalize hpccm build
s
t
a
g
e
s
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric I
r
rgang
Be
f
riendlier w
.
r
.
t
.
linkchecker
.
commit
|
commitdiff
|
tree
2020-03-23
P
aul Bauer
Fix
release bui
l
ds
o
n Gitla
b
with regressionte
s
t
s
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Normali
z
e some mor
e
job names
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irr
g
ang
S
implify archiv
e
.
g
i
t
lab-ci
.
ym
l
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrg
a
ng
Re
m
ove redu
n
dant
j
ob
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
Irrgan
g
Fix duplicate variables pa
r
ameter
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irr
g
ang
Add required
I
nfrastructure for Gitla
b
merges
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Normalize naming for gromac
s
b
u
i
ld/testin
g
jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Er
i
c Irrgang
Remove some unnece
s
sa
r
y indi
r
ection in
j
o
b de
f
initi
o
ns
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Consolidate
.
use-clangX CI jo
b
mix-in
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
I
rr
g
a
n
g
Consolidate
.
u
se-g
c
cX CI
j
ob mix-in
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Irrgang
Ad
o
p
t
CI job naming g
u
id
e
l
ines
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
Irrgang
Normaliz
e
GitLa
b
-CI *cache* para
m
eter
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge environme
n
t support int
o
global
.
gitlab-ci
.
y
m
l
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric I
r
rgang
Move
.
b
u
i
l
d-templ
a
te
.
yml definitions closer to point
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c Irr
g
a
n
g
M
e
rg
e
*-tes
t
-template
.
yml into
t
e
stin
g
-m
a
t
r
ix
.
gitlab
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Irrgang
Me
r
ge
.
test-runn
e
r
-
temp
l
ate
.
yml into testing-m
a
t
r
ix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge
.
tes
t
-script-template
.
yml into testing-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
I
rr
g
ang
Me
r
ge
.
regres
s
io
n
test-template
.
yml into
archi
v
e conf
i
g
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Co
n
so
l
i
d
ate docum
e
ntation
t
emp
l
ates
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
I
rrgan
g
R
e
organ
i
ze release
templat
e
s
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
A
d
d document for co
n
tain
e
rization infrast
r
ucture
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric
I
r
r
gan
g
Alphabe
t
iz
e
list for
readab
i
lity
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
R
eformat
argume
n
ts for r
e
adabili
t
y
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
B
u
ild MPI in Dockerfil
e
.
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhm
u
rov
U
s
e DeviceStream init(
.
.
.
)
function
t
o crea
t
e
s
treams
commit
|
commitdiff
|
tree
2020-03-13
Ar
t
em Zhmur
o
v
Make DeviceS
t
ream into a cla
s
s
commit
|
commitdiff
|
tree
2020-03-13
B
e
r
k Hess
Add
t
ests f
o
r Ewald surface terms
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric Irrg
a
ng
F
ree up
Docker image tag na
m
espace
.
commit
|
commitdiff
|
tree
2020-03-06
Mark
A
braham
Simplify
com
p
iling GPU c
o
de
f
o
r tests
commit
|
commitdiff
|
tree
2020-03-04
Paul Bauer
M
e
rge
"
Merge br
a
nch releas
e
-2020
i
nt
o
ma
s
te
r
"
commit
|
commitdiff
|
tree
2020-03-04
Christian Blau
S
a
ve excluded non-b
o
nded
i
n
teractions in
.
t
pr
f
i
le
commit
|
commitdiff
|
tree
2020-03-04
Christian
B
lau
Add
c
la
s
shelper
macr
o
t
o
for
b
id copy
,
mov
e
a
n
d
any
.
.
.
commit
|
commitdiff
|
tree
2020-03-04
Pau
l
Bauer
Merge branch release-2020 into
m
a
s
t
er
commit
|
commitdiff
|
tree
2020-03-03
P
a
ul Baue
r
Prepare for 2020
.
2
commit
|
commitdiff
|
tree
2020-03-03
Pau
l
Bauer
Vers
i
on 2020
.
1
commit
|
commitdiff
|
tree
2020-03-03
Alan Gray
Al
l
ow PME coordinate sen
d
before H2D coordina
t
e
transfer
commit
|
commitdiff
|
tree
2020-03-03
M
a
gnus Lundborg
Store dHd
L
for all neighbor lambdas
commit
|
commitdiff
|
tree
2020-03-02
Berk
H
ess
F
ix grompp un
b
o
und a
t
om check
commit
|
commitdiff
|
tree
2020-03-02
Berk Hess
F
i
x
n
rdf with
p
artial COMM removal
commit
|
commitdiff
|
tree
2020-03-02
P
aul B
a
uer
Rever
t
"Remo
v
e
froze
n
atoms from VCM
groups"
commit
|
commitdiff
|
tree
2020-02-28
P
aul Bauer
Merge b
r
anc
h
rele
a
se-2019 int
o
release-2020
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
Defi
n
e
a
ll
CPU NB
kernels
commit
|
commitdiff
|
tree
2020-02-28
Jonath
a
n Vincent
M
o
ves
call to
c
hoos
e
be
s
t
p
erfo
r
mai
n
g kernels to pme_gpu_rei
.
.
.
commit
|
commitdiff
|
tree
2020-02-28
Pa
u
l
Bauer
Version 2019
.
6
commit
|
commitdiff
|
tree
2020-02-27
P
ascal Me
r
z
U
se le
g
acy code pa
t
h f
o
r t_graph (m
o
dular simulator
)
commit
|
commitdiff
|
tree
2020-02-25
Szilárd Páll
Im
p
rove GPU update t
a
sks assignment consistency
commit
|
commitdiff
|
tree
2020-02-25
P
aul Bau
e
r
Avoid integ
e
r overf
l
ow
in
d
ispersion corr
e
c
tion
commit
|
commitdiff
|
tree
2020-02-25
P
a
u
l
Bauer
Revert "Ex
p
ose vsit
e
count
i
ng"
commit
|
commitdiff
|
tree
2020-02-24
M
.
Er
i
c Irrgang
Make g
m
xapi
.
version
.
h
as_feature
w
arni
n
g
mo
r
e use
f
ul
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irr
g
ang
Use s
u
bp
r
ocess
.
r
u
n
i
n
s
tead
o
f s
u
bp
r
oc
e
ss
.
check
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgang
Improve
gmxapi
.
o
peration e
r
ro
r
handling
.
commit
|
commitdiff
|
tree
2020-02-24
Pascal Merz
Use ArrayRef in compu
t
e
_
globa
l
s
commit
|
commitdiff
|
tree
2020-02-21
M
.
Eric
I
rr
g
a
n
g
Simplify GitLab CI
D
ocker
f
ile
s
.
commit
|
commitdiff
|
tree
2020-02-21
Artem Zhmur
o
v
Refact
o
r and enable RVec to float conver
s
i
o
n t
e
st
commit
|
commitdiff
|
tree
2020-02-10
S
z
ilárd
P
á
l
l
Avoid dev
flags in
triggerin
g
gpuupdate night
l
y matr
i
x
commit
|
commitdiff
|
tree
2020-02-10
Szilár
d
Páll
Avo
i
d (re)initializing GPU update wi
t
ho
u
t DD
commit
|
commitdiff
|
tree
2020-02-06
Arte
m
Zhmurov
U
s
e RVec instead of
f
loat for
x
, v and f device
buffers
commit
|
commitdiff
|
tree
2020-02-06
Szilárd P
á
ll
Remove
mu_tot from
c
ompute_globals()
commit
|
commitdiff
|
tree
2020-02-05
Pa
u
l Baue
r
U
s
e mor
e
MDLogger in pr
e
p
r
ocessing
commit
|
commitdiff
|
tree
2020-02-05
B
erk
H
ess
A
ctual
l
y fi
x
P
ME forces with FE wit
h
out
perturbed q
/
LJ
commit
|
commitdiff
|
tree
2020-02-05
Pasca
l
Merz
M
i
nor im
p
rovements
t
o vcm
.
c
p
p
commit
|
commitdiff
|
tree
2020-02-05
Pascal Merz
M
e
r
ge VV implemen
t
ations
of ComputeGlob
a
l
s
Element
commit
|
commitdiff
|
tree
2020-02-03
Artem Zhmurov
Enable GPU
u
pdate
for supported cases of F
E
P
commit
|
commitdiff
|
tree
2020-01-31
P
aul
B
auer
Use
MDL
o
gger in grompp
commit
|
commitdiff
|
tree
2020-01-31
Szil
á
rd Páll
E
liminat
e
the
legac
y
Flags manipulati
o
n in do_force()
commit
|
commitdiff
|
tree
2020-01-31
Christian Blau
Documentation fix for loc
a
l atom set data
commit
|
commitdiff
|
tree
2020-01-31
Pascal Merz
Stat
e
Prop
a
gatorData: Make const box ge
t
ters const functions
commit
|
commitdiff
|
tree
2020-01-30
Artem Zhmurov
Cleaning boole
a
n
s in NBNXM
in OpenCL build
commit
|
commitdiff
|
tree
2020-01-29
Szilárd
Pá
l
l
S
mall improvement in OpenCL error handling
commit
|
commitdiff
|
tree
2020-01-29
Artem Z
h
m
u
rov
Split and
m
ove the checkDeviceBuffer(
.
.
.
) f
u
nction
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
A
r
tem
Zhmurov
Remove the r
e
s
t
o
f
t
h
e
device coordi
n
a
t
es management
.
.
.
commit
|
commitdiff
|
tree
2020-01-28
Paul Bauer
Merge
branch origin/
r
elease-2020 in
t
o master
commit
|
commitdiff
|
tree
2020-01-27
Mark Abraham
Upd
a
t
e
so
m
e nb
n
xm kernel
c
onstants t
o
constexpr
commit
|
commitdiff
|
tree
2020-01-24
Paul Bauer
Use utf-8 for pyth
o
n file reading
commit
|
commitdiff
|
tree
2020-01-23
Berk Hess
Fix
D
D ra
n
k count pri
m
e chec
k
commit
|
commitdiff
|
tree
2020-01-23
A
r
tem Zhmurov
Fix a couple of commas in cool quotes
commit
|
commitdiff
|
tree
2020-01-23
Gaur
a
v
Garg
Fix PME checks in
G
PU update ass
i
gnment de
c
ision
commit
|
commitdiff
|
tree
2020-01-21
Pa
u
l Bauer
Fix
d
ocumentation
error with do
x
ygen
>
1
.
8
.
16
commit
|
commitdiff
|
tree
2020-01-20
Be
r
k Hess
Us
e
ArrayRef(Wi
t
h
P
adding) in co
n
straint co
d
e
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
A
ctually fix Gitlab doc
build
commit
|
commitdiff
|
tree
2020-01-16
Mark Abraham
Make
n
bn
x
m header
s
mo
r
e self-contained
commit
|
commitdiff
|
tree
2020-01-16
Szilárd Páll
Fix PME ru
n
mode without PME
commit
|
commitdiff
|
tree
2020-01-16
Pa
u
l
B
aue
r
Fix nig
h
tly b
u
ild failure on Gitlab
commit
|
commitdiff
|
tree
2020-01-15
Christoph Junghans
cmake:
instal
l
pbc
.
h
f
or GMX_I
N
STALL_
L
EGACY
_
A
P
I
commit
|
commitdiff
|
tree
2020-01-14
Paul Bauer
Use utf-8 for
p
y
thon file reading
commit
|
commitdiff
|
tree
2020-01-08
Roland S
c
hu
l
z
Merge release-
2
019 into re
l
ease-2
0
20
commit
|
commitdiff
|
tree
2020-01-07
Paul Bauer
Me
r
ge
branch origin/
r
elease-2020
into master
commit
|
commitdiff
|
tree
2020-01-07
Erik L
i
ndahl
W
r
ite TPR body a
s
opaque XDR data
i
n big-endian f
o
rmat
commit
|
commitdiff
|
tree
2020-01-07
Paul Bauer
Merge co
m
mit d30f2cb6 from release-2020 into mast
e
r
commit
|
commitdiff
|
tree
2020-01-01
Pau
l
Ba
u
er
Prepare for 2020
.
1
commit
|
commitdiff
|
tree
2020-01-01
P
aul
Bauer
GR
O
MACS 202
0
release
commit
|
commitdiff
|
tree
2020-01-01
Paul
B
auer
Revert
"
GROMACS
20
2
0
release"
commit
|
commitdiff
|
tree
next