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Fixed bug in orires code that was checking too strict.
2020-01-29
Pau
l
Baue
r
W
o
r
k
aro
u
nd
f
o
r Gitlab
arch
i
ve siz
e
commit
|
commitdiff
|
tree
2020-01-24
Paul Bauer
Use utf-8 for py
t
hon file read
i
n
g
commit
|
commitdiff
|
tree
2020-01-21
P
a
ul Bauer
Fix documentation
e
rror with doxyge
n
>1
.
8
.
16
commit
|
commitdiff
|
tree
2020-01-17
Paul Bau
e
r
Actu
a
ll
y
fix Gitlab d
o
c
build
commit
|
commitdiff
|
tree
2020-01-17
Paul
Bauer
Fix bad link in devel
o
per
d
ocs
commit
|
commitdiff
|
tree
2020-01-16
Paul
B
a
u
er
Fi
x
n
i
ghtly build failur
e
on
G
i
tlab
commit
|
commitdiff
|
tree
2020-01-13
Paul
B
aue
r
Rev
e
rt "Exclud
e
build-syst
e
m
files from CPack
"
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
P
r
epa
r
e
f
o
r
2
02
0
.
1
commit
|
commitdiff
|
tree
2020-01-01
Paul
B
auer
GROMACS 2020 release
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
Rever
t
"GROM
A
C
S
2020 rele
a
se"
commit
|
commitdiff
|
tree
2020-01-01
Paul Ba
u
er
GR
O
MACS 2020 releas
e
commit
|
commitdiff
|
tree
2019-12-30
Paul Bauer
Fix
b
uild error with wro
n
g name from cached cmake file
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
C
hange r
e
leng to give informa
t
ion about G
i
t
l
a
b
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Ex
t
end information for GPU
u
p
da
t
e
commit
|
commitdiff
|
tree
2019-12-28
P
a
ul Ba
u
er
Exclude buil
d
-sys
t
em f
i
les fr
o
m CPa
c
k
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
R
emove membed from
f
e
a
t
u
res
commit
|
commitdiff
|
tree
2019-12-28
P
a
u
l B
a
ue
r
Deprecate support for Armv7
commit
|
commitdiff
|
tree
2019-12-27
Paul
B
auer
Add cop
y
righ
t
check
a
nd
i
mprov
e
c
ach
e
usage
commit
|
commitdiff
|
tree
2019-12-27
Paul Bauer
Merge origin/
r
ele
a
se-2019 into re
l
ease-20
2
0
commit
|
commitdiff
|
tree
2019-12-23
Pau
l
Bauer
Add files f
o
r Gitlab CI
commit
|
commitdiff
|
tree
2019-12-23
Pau
l
Bauer
Prepare for GR
O
MACS
2
0
19
.
6
commit
|
commitdiff
|
tree
2019-12-23
P
a
u
l Bauer
GRO
M
ACS version 2019
.
5
commit
|
commitdiff
|
tree
2019-12-23
P
a
ul Ba
u
er
Revert "Fix that tests in
t
end
e
d
for m
u
ltiple ranks
.
.
.
commit
|
commitdiff
|
tree
2019-12-20
Paul Bauer
Fix w
r
o
n
g header
in release
notes
commit
|
commitdiff
|
tree
2019-12-20
P
a
ul B
a
ue
r
GROM
A
C
S
2
0
20 releas
e
candidate
commit
|
commitdiff
|
tree
2019-12-19
Paul Bauer
F
ix re
g
res
s
io
n
test
s
fai
l
i
n
g
with
ctest
commit
|
commitdiff
|
tree
2019-12-18
Paul
B
auer
Add ability
t
o set OMP and tMPI thread
fo
r
c
t
e
s
t
commit
|
commitdiff
|
tree
2019-12-18
Paul Bauer
Ignore build
host for CI builds
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Test parallel mpi only wit
h
openmp
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Set correct
depe
n
denc
y
for doc build on gmxapi
commit
|
commitdiff
|
tree
2019-12-17
P
a
ul Bauer
F
ix compil
e
r
war
n
ing
about extra ;
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
F
ix fo
r
matt
i
ng error
commit
|
commitdiff
|
tree
2019-12-16
Paul Bauer
Fix torsion angle calculation
commit
|
commitdiff
|
tree
2019-12-13
P
a
u
l
Bauer
Check for
u
s
i
ng
c
orrect hwloc headers and ru
n
time
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Third
b
eta release
o
f
G
R
O
MACS 2020
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Revert "
E
n
a
bl
e
GPU update wi
t
h DD when GPU c
o
mm
features
.
.
.
commit
|
commitdiff
|
tree
2019-12-03
P
a
ul
B
auer
Fi
x
nig
h
tly bu
i
ld by cor
r
ectly d
e
fining
s
ev
e
ral
commit
|
commitdiff
|
tree
2019-12-02
P
a
ul Bauer
Set update to r
u
n
on GPU by default if poss
i
ble
commit
|
commitdiff
|
tree
2019-12-01
Paul B
a
uer
Use DOI fo
r
citing in refe
r
e
n
c
e manu
a
l se
c
tio
n
commit
|
commitdiff
|
tree
2019-11-29
Paul Bauer
F
i
x unali
g
ned access with AVX512
commit
|
commitdiff
|
tree
2019-11-29
Paul Bauer
Fix bu
i
ld error wi
t
hout thr
e
ad
o
r r
e
gular mpi
commit
|
commitdiff
|
tree
2019-11-28
P
aul Baue
r
Ch
e
ck for using correc
t
hwloc h
e
ade
r
s
a
nd run
t
i
m
e
commit
|
commitdiff
|
tree
2019-11-28
Paul
Bauer
Fix postsubmit
commit
|
commitdiff
|
tree
2019-11-26
Paul B
a
uer
Fix unused varia
b
le
w
ar
n
ing in ewal
d
cod
e
commit
|
commitdiff
|
tree
2019-11-20
Paul Ba
u
er
Mer
g
e 'origin/rele
a
se
-
2019' into rel
e
ase-2020
commit
|
commitdiff
|
tree
2019-11-14
Paul Ba
u
e
r
F
ix
f
ormatt
i
ng error
commit
|
commitdiff
|
tree
2019-11-13
P
a
ul Bauer
Add build to run clang-for
m
at up
d
a
te on
J
e
n
kins
commit
|
commitdiff
|
tree
2019-11-12
Paul Ba
u
e
r
Indica
t
e which v
e
rs
i
ons are no longer suppo
r
ted
commit
|
commitdiff
|
tree
2019-11-07
Pa
u
l Bauer
Apply clang-format
t
o s
o
urce tree
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
Add build f
o
r clang-format
commit
|
commitdiff
|
tree
2019-11-04
Pau
l
Bauer
Split up source code forma
t
ting scri
p
t
s
commit
|
commitdiff
|
tree
2019-11-01
Paul B
a
uer
Second beta
r
e
l
eas
e
of GR
O
M
ACS 2020
commit
|
commitdiff
|
tree
2019-11-01
Pa
u
l Bauer
P
r
e
p
a
r
e for 2020
b
e
ta 2
commit
|
commitdiff
|
tree
2019-11-01
Paul Bauer
Add validation of
t
arb
a
ll builds
commit
|
commitdiff
|
tree
2019-10-31
Pau
l
B
auer
U
s
e type of expl
i
cit siz
e
in in
m
emoryserial
i
zer
commit
|
commitdiff
|
tree
2019-10-29
Paul Bauer
M
e
rge "Merge branch 'r
e
lease-2
0
19' into ma
s
ter"
commit
|
commitdiff
|
tree
2019-10-29
Pa
u
l Baue
r
Merge branch '
r
e
l
ea
s
e-
2
019' into master
commit
|
commitdiff
|
tree
2019-10-18
Paul Bauer
Use c
l
ang-
t
idy-8
commit
|
commitdiff
|
tree
2019-10-15
Paul Ba
u
e
r
Fix
b
ug in preprocessing
commit
|
commitdiff
|
tree
2019-10-11
Paul B
a
uer
Add helper to reus
e
generated TPR files in
t
e
s
ti
n
g
commit
|
commitdiff
|
tree
2019-10-10
Paul Baue
r
Basic pop
u
lati
o
n of sim
u
l
a
tion worklo
a
d
commit
|
commitdiff
|
tree
2019-10-02
Pau
l
Bauer
F
i
x
failur
e
s in cla
n
g-8 night
l
y build
commit
|
commitdiff
|
tree
2019-10-02
Paul
B
auer
P
repare for
20
1
9
.
5
commit
|
commitdiff
|
tree
2019-10-02
Paul Bauer
GROMACS v
e
rsion 2019
.
4
commit
|
commitdiff
|
tree
2019-10-01
Paul Bauer
Fix chain ID handl
i
ng in make_ndx
commit
|
commitdiff
|
tree
2019-09-26
Paul Bauer
Rev
e
rt "Remo
v
e update flag again"
commit
|
commitdiff
|
tree
2019-09-25
P
a
u
l
Bauer
GROM
A
C
S
202
0
first beta rel
e
ase
commit
|
commitdiff
|
tree
2019-09-24
P
aul
B
a
u
e
r
Add test for noappend
commit
|
commitdiff
|
tree
2019-09-24
Paul Bau
e
r
Mer
g
e branch release-
2
019
into master
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
R
e
ad in TPR c
h
ar buffe
r
as vector
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
Add release notes
f
or m
o
dular simula
t
or
commit
|
commitdiff
|
tree
2019-09-23
P
a
ul B
a
ue
r
Fix issue
s
w
h
en P
M
E
ra
n
k req
u
est bec
o
m
e
s negative
commit
|
commitdiff
|
tree
2019-09-23
Pau
l
Bauer
Change MPI set
u
p
to
commu
n
icate TPR as buffer
commit
|
commitdiff
|
tree
2019-09-22
Pa
u
l Baue
r
Remove
u
pdate
flag again
commit
|
commitdiff
|
tree
2019-09-19
Paul Baue
r
Add ba
s
ic interface to run update on GPU
commit
|
commitdiff
|
tree
2019-09-19
Paul Bauer
S
p
lit up do_tpx_body fun
c
t
i
o
ns
commit
|
commitdiff
|
tree
2019-09-18
Paul
B
auer
Read TPR file
body in buffer
commit
|
commitdiff
|
tree
2019-09-18
Paul
Bauer
Fix MSV
C
war
n
ing
commit
|
commitdiff
|
tree
2019-09-17
Paul Ba
u
er
Ad
d
deprecation n
o
te
f
o
r 32
b
it
commit
|
commitdiff
|
tree
2019-09-16
P
a
ul B
a
uer
Formatting
f
ixes for reference manua
l
commit
|
commitdiff
|
tree
2019-09-13
Paul Bauer
Fi
x
nightly
f
ai
l
ures
commit
|
commitdiff
|
tree
2019-09-13
Pa
u
l Bauer
Add list of unsupported func
t
i
ons
i
n 2020
commit
|
commitdiff
|
tree
2019-09-11
Paul Bau
e
r
R
e
move -sub
option
f
ro
m
trjconv
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
A
d
d missing
g
mxapi requirements
commit
|
commitdiff
|
tree
2019-09-11
Pau
l
Bauer
B
a
sic toolchain to fac
i
litat
e
GMXAPI b
u
i
ld
commit
|
commitdiff
|
tree
2019-09-11
Pa
u
l Bauer
Disable
f
alse positive
w
arning in ICC and MSVC
commit
|
commitdiff
|
tree
2019-09-10
Paul
B
auer
A
d
d indicati
o
n o
n
how to enab
l
e
ImageMagick convert
commit
|
commitdiff
|
tree
2019-09-10
Paul Bauer
Fix n
i
ghtly
b
uild
commit
|
commitdiff
|
tree
2019-09-10
Pa
u
l Bauer
Add metho
d
to e
x
tr
a
ct cl
u
sters fro
m
t
raje
c
tory
commit
|
commitdiff
|
tree
2019-09-09
Paul Ba
u
er
Add gmx co
n
v
e
rt-trj
commit
|
commitdiff
|
tree
2019-08-28
Paul Ba
u
er
Fix re
t
u
r
n value
commit
|
commitdiff
|
tree
2019-08-28
Paul Bauer
Ha
v
e sele
c
tions avai
l
able for m
d
run only
commit
|
commitdiff
|
tree
2019-08-28
Pau
l
B
au
e
r
Change tolerance for normal mode tests
commit
|
commitdiff
|
tree
2019-08-26
Paul B
a
u
e
r
Remove section
checking api lev
e
l
commit
|
commitdiff
|
tree
2019-08-26
Paul B
a
uer
Remove i
n
st
a
lled headers from CMake
commit
|
commitdiff
|
tree
2019-08-23
Paul Bauer
Removes checker for insta
l
led fil
e
s
commit
|
commitdiff
|
tree
2019-08-09
Paul Bau
e
r
Add conversion from legacy to modern matri
x
typ
e
commit
|
commitdiff
|
tree
2019-08-05
Paul B
a
uer
A
d
d replacements
f
or
pbc enumerations
commit
|
commitdiff
|
tree
2019-08-05
Paul Bauer
Add free functio
n
to convert mat
r
i
x type
commit
|
commitdiff
|
tree
2019-08-01
Paul Bauer
Me
r
ge release-2019 into master
commit
|
commitdiff
|
tree
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