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Test parallel mpi only with openmp
2019-12-11
Paul
Bauer
Test parallel mpi only
with
o
penmp
commit
|
commitdiff
|
tree
2019-12-09
Pa
u
l
B
auer
Hopefully final gitla
b
CI
f
ix
commit
|
commitdiff
|
tree
2019-12-09
Pau
l
B
auer
Move
doc build in gi
t
lab to
p
ost
-
te
s
t s
t
age
commit
|
commitdiff
|
tree
2019-12-09
Paul Ba
u
e
r
Even mo
r
e gitlab CI fixe
s
commit
|
commitdiff
|
tree
2019-12-09
Pau
l
B
auer
More f
i
x
e
s to gi
t
lab CI file
s
commit
|
commitdiff
|
tree
2019-12-09
P
a
ul Ba
u
er
Fi
x
error in gitlab C
I
file
commit
|
commitdiff
|
tree
2019-12-06
Pa
u
l Bauer
Add
file
s
for git
l
ab ci
t
esting
commit
|
commitdiff
|
tree
2019-11-30
Paul Bauer
Merge origin/release-2020 into mas
t
er
commit
|
commitdiff
|
tree
2019-11-29
Paul Ba
u
er
F
i
x u
n
aligned acce
s
s with
A
VX5
1
2
commit
|
commitdiff
|
tree
2019-11-29
Pa
u
l Bauer
F
i
x build erro
r
wit
h
out thread or regular mpi
commit
|
commitdiff
|
tree
2019-11-28
P
aul Bauer
Ch
e
ck for using cor
r
ect
h
wloc headers and runt
i
me
commit
|
commitdiff
|
tree
2019-11-28
Paul Bauer
Fix post
s
ubmit
commit
|
commitdiff
|
tree
2019-11-26
Paul Bauer
F
ix unused variable
w
a
rning in ew
a
ld code
commit
|
commitdiff
|
tree
2019-11-24
P
aul Ba
u
er
F
i
x nightly OpenCL tid
y
build
commit
|
commitdiff
|
tree
2019-11-20
Paul Bauer
Merge 'or
i
gin
/
re
l
ease-2
0
19' into release-2
0
20
commit
|
commitdiff
|
tree
2019-11-14
Pau
l
Baue
r
Fix fo
r
ma
t
t
ing e
r
ror
commit
|
commitdiff
|
tree
2019-11-13
Paul Bauer
Add build to ru
n
clang-format update on Jenkins
commit
|
commitdiff
|
tree
2019-11-13
Paul Bauer
Change version for mast
e
r
commit
|
commitdiff
|
tree
2019-11-12
Paul Bauer
Indicate
w
hi
c
h ve
r
sions are no longer supported
commit
|
commitdiff
|
tree
2019-11-07
Paul Bauer
Apply c
l
ang-
f
ormat to source tree
commit
|
commitdiff
|
tree
2019-11-04
Paul B
a
uer
A
d
d b
u
i
l
d for clang-for
m
a
t
commit
|
commitdiff
|
tree
2019-11-04
Paul
B
auer
Split up source
c
ode
f
o
r
mattin
g
s
c
ripts
commit
|
commitdiff
|
tree
2019-11-01
Paul
Bau
e
r
Second
beta r
e
lease of
GROMACS 2020
commit
|
commitdiff
|
tree
2019-11-01
Paul Bau
e
r
Prepare for
2
020 be
t
a 2
commit
|
commitdiff
|
tree
2019-11-01
Paul Bauer
Add
v
alidat
i
o
n of
tarball buil
d
s
commit
|
commitdiff
|
tree
2019-10-31
P
a
ul Bauer
Us
e
type of explicit size in inmemoryserializer
commit
|
commitdiff
|
tree
2019-10-29
Paul Ba
u
e
r
Merge "Merg
e
branch 'release-20
1
9
' in
t
o master
"
commit
|
commitdiff
|
tree
2019-10-29
P
aul Bauer
Merge
branch
'
release
-
201
9
' into mas
t
e
r
commit
|
commitdiff
|
tree
2019-10-18
Paul Bauer
Use clang-tidy-
8
commit
|
commitdiff
|
tree
2019-10-15
P
aul Ba
u
er
Fix bug in
preproces
s
ing
commit
|
commitdiff
|
tree
2019-10-11
Paul Ba
u
e
r
Add
h
elper to
reuse
generated TPR fi
l
es in testing
commit
|
commitdiff
|
tree
2019-10-10
Paul
Ba
u
er
B
asic p
o
pula
t
i
o
n of simul
a
tion workload
commit
|
commitdiff
|
tree
2019-10-02
Paul
B
au
e
r
F
i
x
fa
i
lure
s
in clang-8 nightly bu
i
ld
commit
|
commitdiff
|
tree
2019-10-02
P
aul Bauer
P
repare for 2019
.
5
commit
|
commitdiff
|
tree
2019-10-02
Paul Baue
r
GROMACS ve
r
si
o
n 2019
.
4
commit
|
commitdiff
|
tree
2019-10-01
Paul Bauer
Fix ch
a
in ID handling in
make_ndx
commit
|
commitdiff
|
tree
2019-09-26
P
a
ul Ba
u
er
Rever
t
"
R
emove update flag
a
gain"
commit
|
commitdiff
|
tree
2019-09-25
P
a
ul Bauer
GRO
M
ACS
2
020
f
irst be
t
a re
l
eas
e
commit
|
commitdiff
|
tree
2019-09-24
Pa
u
l Bauer
A
dd
t
e
st for noappen
d
commit
|
commitdiff
|
tree
2019-09-24
P
a
ul Ba
u
er
Merge branch
release-2019 into master
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
Read
i
n TPR char b
u
ffer as vector
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
A
d
d release notes for modular simulato
r
commit
|
commitdiff
|
tree
2019-09-23
Paul B
a
uer
Fix i
s
s
u
es when P
M
E
rank request
b
e
c
om
e
s
n
egative
commit
|
commitdiff
|
tree
2019-09-23
Pau
l
Baue
r
Change MPI setup to com
m
unicate TPR as buff
e
r
commit
|
commitdiff
|
tree
2019-09-22
Paul Bauer
Remove
up
d
ate flag again
commit
|
commitdiff
|
tree
2019-09-19
Pau
l
Bauer
Add basic
i
nterfa
c
e
t
o run update on GPU
commit
|
commitdiff
|
tree
2019-09-19
P
a
u
l Bauer
S
p
lit up
d
o_tpx_body f
u
nctions
commit
|
commitdiff
|
tree
2019-09-18
Paul Baue
r
R
ead
T
PR file body
i
n b
u
ff
e
r
commit
|
commitdiff
|
tree
2019-09-18
Paul B
a
uer
F
i
x MSVC warning
commit
|
commitdiff
|
tree
2019-09-17
P
aul Bauer
Add d
e
p
reca
t
ion note for 32
b
i
t
commit
|
commitdiff
|
tree
2019-09-16
P
aul Bauer
Formatting fixes
for re
f
erence manual
commit
|
commitdiff
|
tree
2019-09-13
Paul Bauer
F
ix nightly failure
s
commit
|
commitdiff
|
tree
2019-09-13
P
aul Bauer
Add
l
is
t
of un
s
uppor
t
ed functions in 2
0
20
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
Remove -
s
u
b option from trjconv
commit
|
commitdiff
|
tree
2019-09-11
Pa
u
l
B
auer
Add missing gmx
a
pi requirements
commit
|
commitdiff
|
tree
2019-09-11
P
aul B
a
u
er
Basic toolchain to facilitate
G
MXAPI build
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
Di
s
able false
p
ositi
v
e w
a
rning in
I
CC and
MSVC
commit
|
commitdiff
|
tree
2019-09-10
Paul Ba
u
er
Add indication
on how
t
o enable I
m
ag
e
Ma
g
ick conver
t
commit
|
commitdiff
|
tree
2019-09-10
Paul Ba
u
er
Fix nigh
t
l
y
build
commit
|
commitdiff
|
tree
2019-09-10
Paul
B
a
u
er
Add method to extract
cl
u
sters fr
o
m traject
o
r
y
commit
|
commitdiff
|
tree
2019-09-09
Paul Ba
u
e
r
Add gm
x
c
o
nvert
-
trj
commit
|
commitdiff
|
tree
2019-08-28
Paul Ba
u
er
Fix return value
commit
|
commitdiff
|
tree
2019-08-28
Paul Bauer
Have
selections available
f
o
r mdrun only
commit
|
commitdiff
|
tree
2019-08-28
Paul Bauer
Change tolera
n
ce for normal mode tests
commit
|
commitdiff
|
tree
2019-08-26
Paul Bau
e
r
Remove section checking api level
commit
|
commitdiff
|
tree
2019-08-26
P
a
ul Ba
u
e
r
Remove installed he
a
ders from C
M
ake
commit
|
commitdiff
|
tree
2019-08-23
P
aul Bauer
Removes checker for install
e
d files
commit
|
commitdiff
|
tree
2019-08-09
P
a
ul Bauer
Add conversion from lega
c
y to modern matrix type
commit
|
commitdiff
|
tree
2019-08-05
Paul Bauer
Ad
d
replacements fo
r
pbc
e
numerat
i
ons
commit
|
commitdiff
|
tree
2019-08-05
Paul
Bauer
Add free
function to
convert matrix type
commit
|
commitdiff
|
tree
2019-08-01
P
a
ul B
a
uer
M
e
rge release-2019 into mas
t
er
commit
|
commitdiff
|
tree
2019-07-30
Paul Bauer
Add wr
a
ppe
r
for out
p
utadapter methods
commit
|
commitdiff
|
tree
2019-07-24
Paul
B
auer
F
i
x dox
y
ge
n
in coord
i
a
nte
i
o files
commit
|
commitdiff
|
tree
2019-07-24
Paul Bauer
Add
o
u
tp
u
t
adapters
(3/3)
commit
|
commitdiff
|
tree
2019-07-18
Paul
B
auer
Extend MDLogger levels
commit
|
commitdiff
|
tree
2019-07-17
Paul
Bauer
Move metho
d
s out from trjconv
commit
|
commitdiff
|
tree
2019-07-09
Paul Bau
e
r
Fix li
n
k to
acpype reposit
o
ry
commit
|
commitdiff
|
tree
2019-07-09
Paul Bauer
Fix postsu
b
mit
commit
|
commitdiff
|
tree
2019-07-08
Paul Bauer
Fix issues found by clang-t
i
dy 7
commit
|
commitdiff
|
tree
2019-07-02
Paul Bauer
Fix
b
ug in
g
mx xpm2ps
commit
|
commitdiff
|
tree
2019-06-20
Paul Bauer
Use ISe
r
iali
z
er f
o
r TPR file IO
commit
|
commitdiff
|
tree
2019-06-19
P
aul B
a
u
er
S
p
lit tp
r
header reading
r
eading from tpr body
commit
|
commitdiff
|
tree
2019-06-18
Pau
l
B
a
uer
Fix
gmx
d
ump
commit
|
commitdiff
|
tree
2019-06-18
Paul
B
auer
Ex
t
end ISer
i
alize
r
f
unctionalit
y
commit
|
commitdiff
|
tree
2019-06-14
Paul B
a
uer
Prepar
e
for 2019
.
4
commit
|
commitdiff
|
tree
2019-06-14
Pau
l
Baue
r
Version 2
0
1
9
.
3
commit
|
commitdiff
|
tree
2019-06-14
Paul Ba
u
er
Merge b
r
anch rel
e
ase-20
1
8 into release-2
0
19
commit
|
commitdiff
|
tree
2019-06-12
Paul Bauer
Fix
q
sort not be
i
ng def
i
ned on Apple Clan
g
commit
|
commitdiff
|
tree
2019-06-11
Paul Bauer
Fix residue
a
n
d
molecule indexing in
selections
commit
|
commitdiff
|
tree
2019-06-11
P
a
u
l
B
auer
Extend inf
o
r
m
ation f
o
r gmxcpp syntax
error
.
commit
|
commitdiff
|
tree
2019-06-11
Pau
l
Bau
e
r
Add che
c
k
for too many grid points in
h
bond
commit
|
commitdiff
|
tree
2019-05-29
Paul Bauer
V
e
rsi
o
n
2
0
1
8
.
7
commit
|
commitdiff
|
tree
2019-05-27
P
aul
B
a
uer
Add more info for
w
ron
g
line end
i
ng
s
commit
|
commitdiff
|
tree
2019-05-24
Pau
l
Bauer
Fix PQR
formatti
n
g
commit
|
commitdiff
|
tree
2019-05-24
Pau
l
Ba
u
er
Fi
x
membrane embeddin
g
commit
|
commitdiff
|
tree
2019-05-23
Paul Bauer
Add che
c
k for allocat
i
ng too
m
a
ny interacti
o
ns
commit
|
commitdiff
|
tree
2019-05-13
Paul Bauer
Prepa
r
e for
2
018
.
7
commit
|
commitdiff
|
tree
2019-05-13
Pa
u
l Bauer
Fix math form
a
tt
i
ng
i
n reference manual
commit
|
commitdiff
|
tree
2019-05-10
P
a
u
l Bauer
Remo
v
e
m
ore manual memor
y
management
commit
|
commitdiff
|
tree
2019-05-03
P
au
l
Bauer
Add
o
utputadapter
s
(2/3
)
commit
|
commitdiff
|
tree
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