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GROMACS 2021 first beta release
2020-06-26
Roland Schulz
MKL NULL
-
>nu
l
lp
t
r and
r
em
o
ve dead code
commit
|
commitdiff
|
tree
2020-06-25
Mark A
b
rah
a
m
Restored the comment
commit
|
commitdiff
|
tree
2020-06-25
Artem Zhmur
o
v
Mak
e
cl_n
b
param into a struct
commit
|
commitdiff
|
tree
2020-06-24
Berk Hess
Add class ListedForc
e
s
commit
|
commitdiff
|
tree
2020-06-24
Berk Hess
Change grompp disr
e
s cos
t
t
o
l
inear
commit
|
commitdiff
|
tree
2020-06-24
Ro
l
and Sch
u
lz
F
i
x
c
lFFT build withou
t
GMX_LOAD_P
L
UGINS
commit
|
commitdiff
|
tree
2020-06-23
Berk He
s
s
Add virtual site
with one constructi
n
g ato
m
commit
|
commitdiff
|
tree
2020-06-23
Kevin B
o
yd
[
W
I
P] Run
reg
r
ession test
s
u
n
der ASAN
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eri
c
Irrgang
Reformat pair
s
.
c
pp
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric Irrgang
Use Gro
m
a
c
s::gmx t
a
rget to hin
t
gmxapi t
e
sts
.
commit
|
commitdiff
|
tree
2020-06-17
Eri
k
L
i
n
d
a
hl
Simplified u
n
iform GPU selection in CMak
e
commit
|
commitdiff
|
tree
2020-06-15
Er
i
k Lind
a
hl
Replace trivalue options wit
h
plain booleans
commit
|
commitdiff
|
tree
2020-06-12
Artem Zh
m
urov
R
epla
c
e compile_cpp_as_cuda(
.
.
.
) with CUD
A
runtime
.
.
.
commit
|
commitdiff
|
tree
2020-06-11
P
a
ul
B
auer
F
i
x false initialization value
s
in
gmx hbond
commit
|
commitdiff
|
tree
2020-06-10
Paul
Ba
u
er
Proper fix
for gmx do_dssp
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eric Irrga
n
g
C
o
mpartmentalize job rules
.
commit
|
commitdiff
|
tree
2020-06-09
A
rte
m
Zhmurov
Make SD
s
tuff
p
rivate for up
d
at
e
.
cpp
commit
|
commitdiff
|
tree
2020-06-09
Ar
t
em Zhmurov
Make SD stuff private for
u
p
d
ate
.
cpp
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
Fi
x
segm
e
ntati
o
n fault wh
e
n
reading energy terms
commit
|
commitdiff
|
tree
2020-06-05
Berk Hess
Remove
COM from
S
ET
T
LE
commit
|
commitdiff
|
tree
2020-06-05
A
r
te
m
Zh
m
u
r
ov
Make
a
e
rror me
s
sa
g
e
l
e
ss confusing
commit
|
commitdiff
|
tree
2020-06-05
Pa
u
l Ba
u
er
Use molty
p
e directly for
o
btaining res
i
dueAtomRa
n
ges
commit
|
commitdiff
|
tree
2020-06-04
P
a
ul Bau
e
r
Add ability to
chose r
e
g
re
s
sionte
s
t commit and branch
commit
|
commitdiff
|
tree
2020-06-04
Terry
Mahaffey
Re
m
ov
e
t
he c++1
4
f
l
ag for CUD
A
builds on Wind
o
w
s
.
Thi
s
.
.
.
commit
|
commitdiff
|
tree
2020-06-04
Art
e
m Zhmurov
Cool quote
commit
|
commitdiff
|
tree
2020-06-03
Erik Lind
a
hl
Remove
'
register
'
storag
e
clas
s
in clFFT
commit
|
commitdiff
|
tree
2020-06-03
Gille
s
Gouai
l
lar
d
et
nonbonde
d
-be
n
chmark: run combru
l
e=
n
one
w
hen the -all
.
.
.
commit
|
commitdiff
|
tree
2020-06-02
P
a
u
l Bauer
Add function to ge
t
r
e
sidue
s
tart and end
commit
|
commitdiff
|
tree
2020-06-01
M
ark Abraham
Fix atomics configure
t
est
commit
|
commitdiff
|
tree
2020-05-29
Mark Abraham
Make Cyg
w
in build
work
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eri
c
Irrgang
Remove unused (an
d
broken) image
f
rom Docker image
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
Artem Zhmurov
Remove
t
he dep
e
ndence o
n
C
o
n
s
t
ra
i
nts object
on t_mdatoms
commit
|
commitdiff
|
tree
2020-05-25
Paul
Bauer
Fix clang-tidy war
n
ings
commit
|
commitdiff
|
tree
2020-05-23
Paul B
a
uer
Moderni
z
e
convert
-
tp
r
commit
|
commitdiff
|
tree
2020-05-23
P
a
ul Bauer
Add tests
for
tool help
output writ
i
ng
commit
|
commitdiff
|
tree
2020-05-22
Paul Bauer
Avoid parsing of fatalerror
.
cpp as lint failure
commit
|
commitdiff
|
tree
2020-05-15
Artem Zh
m
uro
v
Unify CU
D
A and OpenCL look
u
p-table crea
t
ion
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Ir
r
g
a
ng
Reduce c
o
nsole l
o
g outp
u
t from sample
_
restr
a
int
t
est
s
.
commit
|
commitdiff
|
tree
2020-05-14
Be
r
k Hess
Ext
r
act postProc
e
ssForceWithShiftForces()
commit
|
commitdiff
|
tree
2020-05-14
Paul Ba
u
er
Avoid CI e
r
rors
f
r
o
m
overloading resourc
e
s
commit
|
commitdiff
|
tree
2020-05-12
Berk Hess
E
x
t
r
act help
e
r f
o
rce buffer
s
to a
separate c
l
a
s
s
commit
|
commitdiff
|
tree
2020-05-12
B
erk H
e
ss
Re
f
acto
r
virt
u
al
s
ite
interf
a
ce
commit
|
commitdiff
|
tree
2020-05-12
Paul
B
auer
Fi
x
a
rchive
bui
l
d
commit
|
commitdiff
|
tree
2020-05-07
Berk
H
ess
Av
o
id warning during
P
ME
tu
n
i
n
g
commit
|
commitdiff
|
tree
2020-05-06
P
a
u
l
B
auer
M
er
g
e b
r
anch 'origin/release-2020' into master
commit
|
commitdiff
|
tree
2020-05-05
Paul Ba
u
er
Fix copyrig
h
t
commit
|
commitdiff
|
tree
2020-05-04
P
a
ul Ba
u
e
r
U
s
e test con
v
ersio
n
script from source
commit
|
commitdiff
|
tree
2020-05-04
Paul Baue
r
Fix incorre
c
t hea
d
er and li
n
t
e
r scr
i
p
ts
commit
|
commitdiff
|
tree
2020-05-04
Pascal Merz
Cat
c
h erro
r
s i
n
v
-
re
s
cale and Parr
i
nello-Rahman checkpointi
n
g
commit
|
commitdiff
|
tree
2020-05-01
P
a
ul Bauer
Prepare fo
r
2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
Paul
Bauer
GROMACS
v
e
r
sio
n
2020
.
2
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
Prin
t
ba
s
e commit
f
or source
l
int
e
rs
commit
|
commitdiff
|
tree
2020-04-30
Paul
Ba
u
e
r
F
i
x
in
c
orrect h
e
ader and linter scripts
commit
|
commitdiff
|
tree
2020-04-30
M
ark Abraham
Remove bu
n
dled F
i
nd
C
UDA
.
cmake
commit
|
commitdiff
|
tree
2020-04-30
Paul B
a
uer
Disallow combination of gcc
>
9 and IBM
_
VS
X
commit
|
commitdiff
|
tree
2020-04-30
Mark
A
brah
a
m
Fi
x
comp
i
ler flag re
p
orti
n
g
commit
|
commitdiff
|
tree
2020-04-29
M
ar
k
Abra
h
am
U
p
d
a
t
e
cmake version for
d
o
cs con
t
ainer
commit
|
commitdiff
|
tree
2020-04-29
Paul Bauer
Print base commit fo
r
source linters
commit
|
commitdiff
|
tree
2020-04-29
P
a
ul
B
au
e
r
U
s
e test conversion
s
c
ript from s
o
urce
commit
|
commitdiff
|
tree
2020-04-29
Mark Abrah
a
m
Baseline co
m
mi
t
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Build python
package
for
d
ocumentation buil
d
s
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Fix
w
arning for
return
ty
p
e
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
F
i
x b
u
g in source veri
f
icati
o
n
o
n Windows
commit
|
commitdiff
|
tree
2020-04-25
P
a
ul Bauer
Use branch poi
n
t
also
f
or format and cop
y
r
i
ght
c
heck
commit
|
commitdiff
|
tree
2020-04-25
M
.
Eric Ir
r
gang
Note CUDA
b
uilds in job names
.
commit
|
commitdiff
|
tree
2020-04-23
Paul
Bauer
Make
clang-tidy script more robus
t
commit
|
commitdiff
|
tree
2020-04-23
Paul Bauer
Fix para
l
l
el t
e
sting
commit
|
commitdiff
|
tree
2020-04-23
Mark Ab
r
aham
Fix wa
r
nings
f
or
no-mpi
build
commit
|
commitdiff
|
tree
2020-04-22
Pau
l
B
a
uer
Copy of CI from maste
r
to 2020
commit
|
commitdiff
|
tree
2020-04-17
Christian
Blau
propose
d
fix for redmine b
u
g #3403
commit
|
commitdiff
|
tree
2020-04-17
Paul Bau
e
r
Fix check sourc
e
not parsing
erro
r
s and warnin
g
s
c
o
r
rectly
commit
|
commitdiff
|
tree
2020-04-16
Ma
r
k
Abra
h
am
Introduc
e
GMX_U
S
E_SIMD_KERNELS cmake optio
n
commit
|
commitdiff
|
tree
2020-04-16
P
a
ul Ba
u
er
Use
G
P
U resources for b
u
ild
t
ypes aga
i
n
commit
|
commitdiff
|
tree
2020-04-15
M
.
Eric Irrgang
C
h
ange default
C
Make v
e
rsion t
o
3
.
13
.
0 for CI images
.
commit
|
commitdiff
|
tree
2020-04-14
Ma
r
k
Abraham
Fix
mor
e
cla
n
g wa
r
nin
g
s
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eric Irrga
n
g
F
ix inva
l
id gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-04-13
Paul Bauer
Fix clang-ti
d
y script and code
issue
commit
|
commitdiff
|
tree
2020-04-12
S
z
i
lá
r
d Páll
F
ix clan
g
1
0
-
Wim
p
licit-int-
f
lo
a
t-co
n
v
e
rsi
o
n war
n
ings
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
Finish removing ENCAD shifts an
d
t
able
g
eneration
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
Update to clang-tidy-9
commit
|
commitdiff
|
tree
2020-04-10
Christoph Junghans
cmake: fix exported tar
g
et
commit
|
commitdiff
|
tree
2020-04-06
Paul Ba
u
er
Add
AMD imag
e
bu
i
l
d
, v2
commit
|
commitdiff
|
tree
2020-04-02
M
.
Eric Irrgang
Mo
d
ernize some Pyth
o
n
sub
p
roces
s
calls
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric Irrgang
Update scri
p
ts
for all of the requested
pre-commit
.
.
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric I
r
rgang
Com
p
artment
a
lize hpccm build stages
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric
Irrg
a
ng
Be friendlier w
.
r
.
t
.
lin
k
ch
e
cker
.
commit
|
commitdiff
|
tree
2020-03-23
Paul Bauer
F
i
x release
b
ui
l
ds on G
i
t
lab with r
e
gressiontests
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
I
rrgang
Nor
m
alize
s
ome more
j
ob nam
e
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
ri
c
Irr
g
an
g
Sim
p
lif
y
ar
c
hive
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Remove redunda
n
t jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Fix duplicate variables parameter
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Ir
r
g
ang
Add re
q
uir
e
d I
n
f
r
astructure fo
r
Gitlab merges
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Normalize
nam
i
ng for gromacs
build/testin
g
jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
I
r
rgang
Remove some unnece
s
sa
r
y in
d
irection in job
definitio
n
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Co
n
s
o
li
d
ate
.
u
s
e-clangX CI job
mix-in
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrga
n
g
Conso
l
i
dat
e
.
use-gccX CI job mix-in
.
commit
|
commitdiff
|
tree
2020-03-22
Paul
Bauer
Fix release builds on Gi
t
la
b
w
i
th regression
t
ests
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c
Irrgang
Adopt CI
j
ob naming guidelines
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
I
rrgang
Normalize
GitLa
b
-CI *cache*
p
aramet
e
r
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrg
a
ng
Merge enviro
n
ment support int
o
gl
o
bal
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
next