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Improve install docs links.
2020-07-31
M
.
Er
i
c
Irrgang
Impr
o
ve
i
ns
t
all docs
links
.
commit
|
commitdiff
|
tree
2020-07-31
Ber
k
H
e
ss
M
ove forei
g
n pote
n
tial energy accumulation
commit
|
commitdiff
|
tree
2020-07-29
M
.
Eric Irrgang
Use GMXAPI CMake option
gu
a
rd f
o
r gmxapi tar
g
e
t
declaration
.
commit
|
commitdiff
|
tree
2020-07-29
Ke
v
in Boyd
Fix
u
ndefine
d
behavior flagged by UBSAN
commit
|
commitdiff
|
tree
2020-07-29
Artem Zh
m
urov
Reve
r
t c
+
+-17 features
that
a
r
e not supported by
CUDA
.
.
.
commit
|
commitdiff
|
tree
2020-07-01
Roland Schulz
Simpli
f
y
I
terators
commit
|
commitdiff
|
tree
2020-07-01
P
au
l
Baue
r
Disable fa
i
ling bui
l
ds f
o
r
m
a
ster br
a
nch
commit
|
commitdiff
|
tree
2020-06-26
Rolan
d
S
ch
u
l
z
MKL NUL
L
->n
u
llptr
and remove dead
c
ode
commit
|
commitdiff
|
tree
2020-06-25
Mark Abraham
Restor
e
d the comment
commit
|
commitdiff
|
tree
2020-06-25
A
r
tem Zhmuro
v
Make
cl
_
nbparam i
n
to a stru
c
t
commit
|
commitdiff
|
tree
2020-06-24
Berk Hess
Add class Li
s
tedForces
commit
|
commitdiff
|
tree
2020-06-24
Berk Hess
Cha
n
ge g
r
ompp disres cost to linear
commit
|
commitdiff
|
tree
2020-06-24
Rol
a
nd Schulz
Fix clFFT
b
ui
l
d without
GMX_LO
A
D_PL
U
G
I
N
S
commit
|
commitdiff
|
tree
2020-06-23
Berk Hess
Add virtual site with one constructing atom
commit
|
commitdiff
|
tree
2020-06-23
Kevin
Boyd
[WI
P
] Run regression test
s
under A
S
AN
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric Irrgang
Reformat pairs
.
c
pp
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric Irrgang
U
se Gromacs::gmx target to hint gmxapi tests
.
commit
|
commitdiff
|
tree
2020-06-17
Erik Li
n
dahl
S
i
mplified un
i
form
G
PU se
l
ec
t
ion in C
M
ake
commit
|
commitdiff
|
tree
2020-06-15
Erik L
i
ndahl
Rep
l
ac
e
trivalue
options wit
h
plain booleans
commit
|
commitdiff
|
tree
2020-06-12
A
r
tem
Z
hmurov
R
e
place c
o
mpile_cpp_as_cud
a
(
.
.
.
) wi
t
h CUDA runt
i
me
.
.
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eric Irr
g
ang
Compartmen
t
alize
j
ob
rules
.
commit
|
commitdiff
|
tree
2020-06-09
Arte
m
Zh
m
urov
M
ake SD stuff private fo
r
u
pdate
.
cpp
commit
|
commitdiff
|
tree
2020-06-09
A
r
tem Zhm
u
rov
Make SD
s
tuff private for upda
t
e
.
cpp
commit
|
commitdiff
|
tree
2020-06-05
Berk H
e
ss
Re
m
ove COM from SETTLE
commit
|
commitdiff
|
tree
2020-06-05
Pa
u
l Bau
e
r
U
se moltype di
r
ect
l
y for obtai
n
i
ng
r
esidueA
t
omRan
g
es
commit
|
commitdiff
|
tree
2020-06-04
Paul Bauer
Add a
b
ility to ch
o
se regressio
n
t
est c
o
mmit and bra
n
c
h
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmur
o
v
Cool
quote
commit
|
commitdiff
|
tree
2020-06-03
Eri
k
Lin
d
a
hl
Remove '
r
egister'
s
to
r
age class in clFFT
commit
|
commitdiff
|
tree
2020-06-03
Gilles Go
u
a
i
l
l
ar
d
e
t
nonbond
e
d-be
n
chmark
:
r
un
c
o
m
brule=none when th
e
-all
.
.
.
commit
|
commitdiff
|
tree
2020-06-02
Paul Bauer
Add
f
unction
t
o get resid
u
e
sta
r
t and en
d
commit
|
commitdiff
|
tree
2020-06-01
Mark Abrah
a
m
Fi
x
a
tom
i
c
s
configure test
commit
|
commitdiff
|
tree
2020-05-29
Mark Abraham
Make Cygwin build wor
k
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric Ir
r
gang
R
emove
u
nused (and
b
roken)
i
mage from Docker imag
e
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
A
r
tem Zhmurov
Remove the dependen
c
e on
Cons
t
rain
t
s objec
t
o
n
t_mdatoms
commit
|
commitdiff
|
tree
2020-05-25
Paul
Bauer
Fix clang-tidy wa
r
nings
commit
|
commitdiff
|
tree
2020-05-23
Paul Ba
u
er
M
oderniz
e
convert-tpr
commit
|
commitdiff
|
tree
2020-05-23
Paul Bauer
Add tes
t
s
for tool h
e
lp output writing
commit
|
commitdiff
|
tree
2020-05-15
Artem Zhm
u
rov
Unify CUDA and OpenCL
l
ookup-table crea
t
ion
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eri
c
I
rrgang
Reduce console log output from sample_rest
r
a
i
n
t
tests
.
commit
|
commitdiff
|
tree
2020-05-14
Berk H
e
ss
Extra
c
t postP
r
ocessF
o
rceWit
h
ShiftForce
s
()
commit
|
commitdiff
|
tree
2020-05-14
Pau
l
Baue
r
A
void
C
I errors from overloadin
g
resour
c
es
commit
|
commitdiff
|
tree
2020-05-12
Berk He
s
s
E
x
tract he
l
per f
o
rce bu
f
fers to a separate clas
s
commit
|
commitdiff
|
tree
2020-05-12
Berk H
e
ss
R
e
f
a
cto
r
v
i
rt
u
a
l
si
t
e interface
commit
|
commitdiff
|
tree
2020-05-12
P
aul Bauer
Fix archive bui
l
d
commit
|
commitdiff
|
tree
2020-05-06
Paul Bauer
M
e
r
ge branch 'orig
i
n
/rel
e
ase-2020'
i
nto master
commit
|
commitdiff
|
tree
2020-05-05
P
aul
Bauer
Fix copyright
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
Us
e
test conversio
n
script from
source
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
Fix
i
ncorrect
h
e
ader and linte
r
scr
i
pts
commit
|
commitdiff
|
tree
2020-05-04
Pasc
a
l Merz
Catch e
r
ro
r
s in v-r
e
scale and Parr
i
nel
l
o-Rahm
a
n che
c
kpo
i
nting
commit
|
commitdiff
|
tree
2020-05-01
Paul B
a
uer
P
re
p
are for
2
0
2
0
.
3
commit
|
commitdiff
|
tree
2020-04-30
Paul Ba
u
e
r
GROMACS v
e
rsion 202
0
.
2
commit
|
commitdiff
|
tree
2020-04-30
Pa
u
l Ba
u
er
Print
b
ase commit
f
or source li
n
ter
s
commit
|
commitdiff
|
tree
2020-04-30
Pa
u
l
B
au
e
r
Fix incorrect
h
eader
a
nd l
i
nt
e
r scripts
commit
|
commitdiff
|
tree
2020-04-30
Mark Abrah
a
m
Remove
bundled
F
indCUDA
.
cm
a
ke
commit
|
commitdiff
|
tree
2020-04-30
P
a
ul Bauer
D
is
a
llow co
m
b
i
nation of g
c
c > 9 and IBM_VSX
commit
|
commitdiff
|
tree
2020-04-30
Mark Abraham
Fix
compiler flag
reporting
commit
|
commitdiff
|
tree
2020-04-29
Mark
A
braham
Upda
t
e cmake
ver
s
ion for d
o
cs
container
commit
|
commitdiff
|
tree
2020-04-29
P
a
ul Bauer
P
r
int base
c
o
mmit for source
l
inters
commit
|
commitdiff
|
tree
2020-04-29
Paul
B
aue
r
Use test con
v
ersion sc
r
i
p
t
f
r
om source
commit
|
commitdiff
|
tree
2020-04-29
Mark Abrah
a
m
Baseline commit
commit
|
commitdiff
|
tree
2020-04-27
P
aul B
a
uer
B
uild
p
y
t
hon package for docum
e
nt
a
tion bu
i
lds
commit
|
commitdiff
|
tree
2020-04-27
Paul
B
auer
Fix
warning f
o
r return type
commit
|
commitdiff
|
tree
2020-04-27
Paul Ba
u
e
r
Fix bug in source verific
a
t
ion on Win
d
o
ws
commit
|
commitdiff
|
tree
2020-04-25
Paul Bauer
Use
bran
c
h point also for
format and
copyright check
commit
|
commitdiff
|
tree
2020-04-25
M
.
Eric Irrga
n
g
Note CUD
A
bui
l
ds in job nam
e
s
.
commit
|
commitdiff
|
tree
2020-04-23
Paul Bauer
Make cla
n
g-
t
idy script more ro
b
ust
commit
|
commitdiff
|
tree
2020-04-23
Paul Bauer
Fix parallel testing
commit
|
commitdiff
|
tree
2020-04-23
Mark Abraham
Fix wa
r
nin
g
s
for
no-mp
i
build
commit
|
commitdiff
|
tree
2020-04-22
Pau
l
Ba
u
e
r
Copy
of CI from master to 2020
commit
|
commitdiff
|
tree
2020-04-17
Chris
t
ian Blau
propos
e
d fix f
o
r
redmine
b
ug #
3
403
commit
|
commitdiff
|
tree
2020-04-17
Pau
l
Ba
u
er
Fix check source n
o
t parsing errors and
warnings c
o
rrectly
commit
|
commitdiff
|
tree
2020-04-16
Mark A
b
raham
Int
r
oduce GMX_USE_SIMD_KERNELS cm
a
ke option
commit
|
commitdiff
|
tree
2020-04-16
Paul Ba
u
e
r
Use GPU resources for build types a
g
ain
commit
|
commitdiff
|
tree
2020-04-15
M
.
Eric Irrgang
Cha
n
ge default C
M
ake version t
o
3
.
13
.
0 f
o
r CI image
s
.
commit
|
commitdiff
|
tree
2020-04-14
Mar
k
Abraham
Fix m
o
re cla
n
g
w
ar
n
ings
commit
|
commitdiff
|
tree
2020-04-14
M
.
E
ric Irrgang
Fix invalid
gitlab-ci
.
ym
l
commit
|
commitdiff
|
tree
2020-04-13
Pau
l
Bauer
Fix
c
l
ang-
t
i
d
y
s
cript and code issue
commit
|
commitdiff
|
tree
2020-04-12
Szilárd Páll
F
i
x clang 10 -W
i
mplicit-int-float
-
c
o
nversion warnings
commit
|
commitdiff
|
tree
2020-04-12
Mark Ab
r
aham
F
i
nish r
e
moving E
N
CAD shifts and table ge
n
e
r
at
i
on
commit
|
commitdiff
|
tree
2020-04-12
Mark A
b
ra
h
a
m
Upd
a
te to cla
n
g-
t
idy-9
commit
|
commitdiff
|
tree
2020-04-10
C
hristop
h
Junghans
cmake
:
fix
e
xporte
d
target
commit
|
commitdiff
|
tree
2020-04-06
P
au
l
Ba
u
er
Add AMD image bu
i
ld, v2
commit
|
commitdiff
|
tree
2020-04-02
M
.
Eric Irrgang
Modernize some Pyth
o
n
s
u
bprocess cal
l
s
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eri
c
I
rrgang
Updat
e
scripts for all
of the requested pre-commit
.
.
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrgang
Compartmenta
l
ize hpccm build stage
s
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrgang
Be frie
n
d
l
ier w
.
r
.
t
.
l
inkchecker
.
commit
|
commitdiff
|
tree
2020-03-23
Paul Bauer
Fix release builds o
n
Gitlab with regression
t
e
sts
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgan
g
Nor
m
ali
z
e so
m
e more job
n
ame
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Sim
p
lify arc
h
ive
.
gitlab
-
ci
.
yml
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
ic Irrgang
Remove redundant
jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eri
c
Irrgang
Fix dupli
c
ate
v
a
r
iables parameter
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Er
i
c Irrgang
Add required I
n
frastructure for
G
itlab merges
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
No
r
m
alize n
a
ming for gromacs b
u
ild/testing jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Remove s
o
me unnecessary indirection in j
o
b definitions
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Consolidate
.
use
-
clangX CI job mi
x
-in
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Consolidate
.
use-gccX CI job mix-in
.
commit
|
commitdiff
|
tree
2020-03-22
Paul Bauer
F
i
x release builds on
G
itlab
with regress
i
ontest
s
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
ric Irrgang
Adopt CI job naming g
u
idelines
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irr
g
an
g
Normalize G
i
t
L
ab-CI
*cache* parameter
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrga
n
g
Merge env
i
r
onment support into globa
l
.
gi
t
lab-ci
.
yml
commit
|
commitdiff
|
tree
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