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Reformat pairs.cpp
2020-06-22
M
.
Eric Irrga
n
g
Reformat p
a
irs
.
cpp
commit
|
commitdiff
|
tree
2020-06-22
M
.
E
r
ic
Irrgang
Use Gromacs::gmx target
to hint gmx
a
pi t
e
st
s
.
commit
|
commitdiff
|
tree
2020-06-17
E
r
ik Lindahl
Simplif
i
ed uniform GPU selection in CMake
commit
|
commitdiff
|
tree
2020-06-15
Erik Lindahl
R
e
place trivalue options with
plai
n
b
o
o
lean
s
commit
|
commitdiff
|
tree
2020-06-12
Artem Z
h
m
ur
o
v
Replace
c
ompile_cpp_as_cuda(
.
.
.
)
with CUDA
runtim
e
.
.
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
Er
i
c
Irrgang
C
omp
a
rtmentalize job
r
ules
.
commit
|
commitdiff
|
tree
2020-06-09
Artem Zhmurov
Mak
e
SD stuff private
f
o
r up
d
ate
.
cpp
commit
|
commitdiff
|
tree
2020-06-09
Artem Zhmurov
Ma
k
e SD stuff
private for update
.
cp
p
commit
|
commitdiff
|
tree
2020-06-05
Berk He
s
s
Remove COM from SETTLE
commit
|
commitdiff
|
tree
2020-06-05
Paul Ba
u
e
r
Use mol
t
ype directly fo
r
obtain
i
ng residu
e
AtomRanges
commit
|
commitdiff
|
tree
2020-06-04
Pa
u
l Bauer
Add ability to c
h
ose reg
r
e
s
si
o
ntest commit a
n
d
b
r
anch
commit
|
commitdiff
|
tree
2020-06-04
Art
e
m Z
h
murov
Cool quo
t
e
commit
|
commitdiff
|
tree
2020-06-03
Er
i
k Li
n
d
a
hl
Remov
e
'register' storage
class in
c
l
FFT
commit
|
commitdiff
|
tree
2020-06-03
Gilles Goua
i
l
l
a
rdet
nonbonded-be
n
chmark:
run combrule=none when the -a
l
l
.
.
.
commit
|
commitdiff
|
tree
2020-06-02
Pau
l
Bau
e
r
Add functio
n
to get residue start and end
commit
|
commitdiff
|
tree
2020-06-01
Mark A
b
rah
a
m
F
ix atomics configure t
e
st
commit
|
commitdiff
|
tree
2020-05-29
Mark Ab
r
aham
Mak
e
Cygwin bu
i
l
d
wor
k
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric Irrga
n
g
Remove unused (
a
nd br
o
ken) ima
g
e from Docker
image
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
Artem Zhmurov
Remove the dependen
c
e
o
n Constraints object on t_mdatoms
commit
|
commitdiff
|
tree
2020-05-25
Paul Bau
e
r
Fix clang-tidy warnings
commit
|
commitdiff
|
tree
2020-05-23
Pau
l
Bauer
Modernize c
o
nv
e
rt-tpr
commit
|
commitdiff
|
tree
2020-05-23
Pau
l
Bau
e
r
Add t
e
s
ts for too
l
help output
writing
commit
|
commitdiff
|
tree
2020-05-15
Artem Zhm
u
rov
Unify CUDA and Ope
n
CL loo
k
up-table creat
i
on
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgang
Reduce console log output from sam
p
l
e
_restraint tests
.
commit
|
commitdiff
|
tree
2020-05-14
Berk
Hess
Extra
c
t po
s
tPr
o
c
essForc
e
WithShiftForce
s
()
commit
|
commitdiff
|
tree
2020-05-14
Paul Bauer
Av
o
id CI errors
fro
m
overloadin
g
resources
commit
|
commitdiff
|
tree
2020-05-12
Ber
k
H
e
ss
Extract helper force b
u
ffers to a separat
e
class
commit
|
commitdiff
|
tree
2020-05-12
Berk Hess
Refacto
r
v
i
rtual site
in
t
erf
a
ce
commit
|
commitdiff
|
tree
2020-05-12
Paul Bauer
F
i
x archive build
commit
|
commitdiff
|
tree
2020-05-06
Paul
Bau
e
r
M
erge bra
n
ch 'o
r
i
gin/relea
s
e-
2
020' into
master
commit
|
commitdiff
|
tree
2020-05-05
Paul Bauer
Fix copy
r
ight
commit
|
commitdiff
|
tree
2020-05-04
Paul Ba
u
er
Use
t
est conve
r
sion script from source
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
Fi
x
i
ncorrect header
a
nd
l
inter s
c
rip
t
s
commit
|
commitdiff
|
tree
2020-05-04
P
a
scal Merz
Cat
c
h errors
i
n v-r
e
scale and
Parrine
l
l
o-Rahman checkpointing
commit
|
commitdiff
|
tree
2020-05-01
Paul Baue
r
Prepare
for
2
020
.
3
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
GROMACS
v
e
rsion 2020
.
2
commit
|
commitdiff
|
tree
2020-04-30
Paul
Baue
r
Pri
n
t base c
o
mmit f
o
r source linters
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
F
ix inco
r
rect h
e
ader and li
n
ter scri
p
ts
commit
|
commitdiff
|
tree
2020-04-30
Ma
r
k Abraham
R
e
m
o
ve bundled F
i
ndCUDA
.
cmake
commit
|
commitdiff
|
tree
2020-04-30
Pau
l
Bauer
Disallo
w
combination o
f
g
cc >
9
a
n
d
IBM_VS
X
commit
|
commitdiff
|
tree
2020-04-30
Mark Abrah
a
m
Fix compiler flag repor
t
ing
commit
|
commitdiff
|
tree
2020-04-29
Ma
r
k Abrah
a
m
Upd
a
te cmake ve
r
sion fo
r
docs c
o
n
t
ainer
commit
|
commitdiff
|
tree
2020-04-29
P
aul B
a
u
er
Pr
i
n
t
base commit for s
o
urce linters
commit
|
commitdiff
|
tree
2020-04-29
P
a
u
l Bauer
Use test conve
r
sio
n
script fr
o
m sourc
e
commit
|
commitdiff
|
tree
2020-04-29
M
ark
A
braham
B
a
selin
e
comm
i
t
commit
|
commitdiff
|
tree
2020-04-27
P
aul Baue
r
Build p
y
t
h
on package f
o
r document
a
t
i
on builds
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Fix w
a
rning f
o
r
return type
commit
|
commitdiff
|
tree
2020-04-27
Paul Bau
e
r
Fi
x
bu
g
in source ve
r
if
i
cation
on Win
d
ows
commit
|
commitdiff
|
tree
2020-04-25
Paul Bau
e
r
Use br
a
nch
p
oint
a
l
s
o for format and co
p
yright
che
c
k
commit
|
commitdiff
|
tree
2020-04-25
M
.
Eric Irrgang
Note
C
UDA bui
l
d
s
in job name
s
.
commit
|
commitdiff
|
tree
2020-04-23
Paul Bauer
Make clang-tidy scr
i
p
t
more r
o
bust
commit
|
commitdiff
|
tree
2020-04-23
Pa
u
l Bauer
F
i
x parallel
testing
commit
|
commitdiff
|
tree
2020-04-23
M
ark Abraham
Fix war
n
ings for no
-
mp
i
b
uil
d
commit
|
commitdiff
|
tree
2020-04-22
P
aul B
a
uer
Copy of CI fro
m
master
to 2
0
20
commit
|
commitdiff
|
tree
2020-04-17
Christian B
l
a
u
proposed fix f
o
r
r
edmine
b
ug #3403
commit
|
commitdiff
|
tree
2020-04-17
Paul
B
auer
Fix check source no
t
p
a
rsing
err
o
rs and wa
r
n
ing
s
c
o
rr
e
ctly
commit
|
commitdiff
|
tree
2020-04-16
Mar
k
Abraham
Introduce GMX_USE_SI
M
D_KERN
E
L
S cm
a
ke option
commit
|
commitdiff
|
tree
2020-04-16
Paul Bauer
Use GPU resources for
b
uild types again
commit
|
commitdiff
|
tree
2020-04-15
M
.
Eric Irr
g
ang
Ch
a
ng
e
default
CMake ve
r
sion to 3
.
13
.
0
for
C
I
ima
g
es
.
commit
|
commitdiff
|
tree
2020-04-14
Mark Abraham
Fix more cla
n
g warnings
commit
|
commitdiff
|
tree
2020-04-14
M
.
Er
i
c Irrgang
Fi
x
inva
l
i
d
g
i
tla
b
-ci
.
y
m
l
commit
|
commitdiff
|
tree
2020-04-13
Pau
l
Bauer
F
i
x
c
l
ang-tidy script an
d
code issue
commit
|
commitdiff
|
tree
2020-04-12
Szilárd Páll
Fix
cl
a
ng 10
-Wi
m
plicit-
i
nt-float-co
n
v
ersion w
a
rnings
commit
|
commitdiff
|
tree
2020-04-12
Mark Abr
a
ham
Finis
h
removing
E
NCAD sh
i
fts an
d
table generation
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
Update to clang-tidy-9
commit
|
commitdiff
|
tree
2020-04-10
C
hristoph Junghans
cm
a
ke:
fix exporte
d
target
commit
|
commitdiff
|
tree
2020-04-06
Pa
u
l B
a
ue
r
Add
A
MD image build, v2
commit
|
commitdiff
|
tree
2020-04-02
M
.
Eric Irrg
a
ng
Mode
r
n
i
ze some Python sub
p
r
o
c
e
ss c
a
lls
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric Ir
r
gang
U
pdate scripts for a
l
l
o
f the requested pre-c
o
mmit
.
.
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eri
c
I
rr
g
ang
C
ompartmen
t
alize
h
pccm
b
uild stages
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
E
r
ic Irrga
n
g
B
e
f
r
iendlier w
.
r
.
t
.
link
c
h
ecker
.
commit
|
commitdiff
|
tree
2020-03-23
Paul Bauer
F
i
x release
b
uilds
o
n Git
l
ab wi
t
h regressi
o
ntests
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
ic Irrgang
Normalize some
more jo
b
n
a
mes
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
ric Irrgang
Si
m
pli
f
y
archiv
e
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
I
rrgang
R
e
move redun
d
a
n
t jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Fix
duplicate variables
p
a
ramet
e
r
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrga
n
g
Add r
e
quired Infrastructure for Gitlab
merges
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Normali
z
e n
a
ming for gromac
s
b
u
ild/
t
esting jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
i
c
Irrgang
Remo
v
e
s
ome unn
e
ce
s
sar
y
in
d
ir
e
ction in job defini
t
io
n
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Consoli
d
ate
.
use-clangX CI jo
b
mix-
i
n
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
ric Irrgang
Consolidate
.
use-
g
ccX CI jo
b
m
i
x-in
.
commit
|
commitdiff
|
tree
2020-03-22
Paul Bauer
Fix rel
e
ase b
u
i
lds
on
Git
l
a
b wit
h
reg
r
e
s
siontests
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric I
r
rgang
Adopt CI jo
b
na
m
ing
g
uidelines
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irr
g
ang
Normalize GitLab-
C
I *cac
h
e* parame
t
er
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c
I
rrgang
Merge enviro
n
ment support into g
l
obal
.
gitlab
-
ci
.
yml
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
I
rrgang
Move
.
build-template
.
yml d
e
finition
s
clos
e
r to p
o
int
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eri
c
Irrgang
Merge
*-test-
t
empl
a
te
.
yml into testing-matrix
.
g
itlab
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrga
n
g
M
e
rge
.
t
e
st-runner-tem
p
la
t
e
.
yml into testing-matri
x
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric I
r
r
gang
Merge
.
t
e
st-
s
cript-t
e
mplate
.
yml
into testing-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
ric I
r
rgang
Merge
.
r
e
g
r
essiontest-
t
e
m
plate
.
yml
into archive config
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
C
onsolidate d
o
cumentation templates
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Reor
g
a
nize
rel
e
as
e
templates
.
commit
|
commitdiff
|
tree
2020-03-22
Paul Baue
r
Add Do
c
umentation bu
i
ld
to script
commit
|
commitdiff
|
tree
2020-03-20
Paul Bau
e
r
A
d
d sc
r
ipt to gen
e
rate CI Do
c
ker files
commit
|
commitdiff
|
tree
2020-03-19
Paul B
a
uer
Add required Infrastruc
t
ure for
G
itlab me
r
ges
commit
|
commitdiff
|
tree
2020-03-18
P
a
ul Bauer
Fix image
m
ixup for GI
t
lab doc builds
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eri
c
I
r
r
gang
Add document for containe
r
i
zation
infrastr
u
cture
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Er
i
c
I
rrgang
Alphabetize l
i
st for readabili
t
y
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
Ref
o
rmat argum
e
nts f
o
r readabil
i
ty
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric
I
rr
g
ang
Bu
i
ld
M
PI in Dockerf
i
le
.
commit
|
commitdiff
|
tree
next