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cmake: install pbc.h for GMX_INSTALL_LEGACY_API
2020-01-15
C
hristoph Junghans
c
m
ake: install pbc
.
h
for GMX_INSTALL_LEGACY_API
commit
|
commitdiff
|
tree
2020-01-14
Paul B
a
u
e
r
Use utf-
8
for pytho
n
file readi
n
g
commit
|
commitdiff
|
tree
2020-01-07
P
aul Bauer
Merge bran
c
h o
r
igin/r
e
lease-2020 into
m
aste
r
commit
|
commitdiff
|
tree
2020-01-07
Erik Lindahl
W
r
ite TPR body as op
a
qu
e
XDR data in b
i
g-en
d
ian
format
commit
|
commitdiff
|
tree
2020-01-07
Paul Bauer
Merge com
m
it d30f2cb6 from rel
e
a
s
e-2020 into master
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
Prepare for 2020
.
1
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
GROMACS 2020 release
commit
|
commitdiff
|
tree
2020-01-01
Pa
u
l Bauer
Revert "GROMACS
2
02
0
r
e
l
e
as
e
"
commit
|
commitdiff
|
tree
2019-12-30
P
aul
B
auer
Fix build
e
rror
w
it
h
wrong na
m
e from cached cmake file
commit
|
commitdiff
|
tree
2019-12-29
Erik Lindahl
Writ
e
TPR body
a
s opaque XDR data in big-endian format
commit
|
commitdiff
|
tree
2019-12-28
M
.
Eric Irrgang
Resolve CMake ambig
u
iti
e
s for gmxa
p
i Pyt
h
o
n package
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
P
aul Bau
e
r
Change releng
t
o gi
v
e infor
m
ation ab
o
ut Gitlab
commit
|
commitdiff
|
tree
2019-12-28
P
a
ul Bauer
Ex
t
end in
f
ormat
i
on
f
or G
P
U update
commit
|
commitdiff
|
tree
2019-12-28
M
ark Abraham
Remo
v
e GM
X
_CYCLECOUNTERS
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Exclude build-system
f
iles fro
m
CPack
commit
|
commitdiff
|
tree
2019-12-28
Pau
l
B
a
u
e
r
Depre
c
ate support for
Armv7
commit
|
commitdiff
|
tree
2019-12-27
A
rtem Zhmurov
Add a note to the log file when -u
p
date gp
u
was
s
et
.
.
.
commit
|
commitdiff
|
tree
2019-12-27
Paul Bauer
Add copyr
i
ght
check and
i
m
prove c
a
che usag
e
commit
|
commitdiff
|
tree
2019-12-27
Paul
B
auer
Merge o
r
i
g
in/release-2019 into release-2020
commit
|
commitdiff
|
tree
2019-12-27
A
rtem Zhmurov
Clean bad
auto-fo
r
mat i
n
de
c
idegpuusage doxygen com
m
ents
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
A
d
d fi
l
es fo
r
Git
l
ab
CI
commit
|
commitdiff
|
tree
2019-12-23
Paul
B
aue
r
Prepare for GROMACS
2
019
.
6
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
GROMACS version 2019
.
5
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
Rever
t
"
Fix tha
t
t
e
st
s
int
e
n
ded fo
r
m
u
lti
p
le ranks
.
.
.
commit
|
commitdiff
|
tree
2019-12-20
Paul
B
auer
Further updates to
G
i
t
l
a
b CI
commit
|
commitdiff
|
tree
2019-12-20
P
au
l
Baue
r
GRO
M
ACS 20
2
0 releas
e
cand
i
da
t
e
commit
|
commitdiff
|
tree
2019-12-19
Alan Gray
Fix
P
ME tuning issue when PME-PP communication
s
are
.
.
.
commit
|
commitdiff
|
tree
2019-12-19
Szilárd P
á
l
l
PP-PME load
b
a
lancing imp
r
ov
e
ments
commit
|
commitdiff
|
tree
2019-12-18
S
zilárd Páll
Allow x D
2
H
to overla
p
with GPU force compute
commit
|
commitdiff
|
tree
2019-12-18
Berk Hess
C
h
ange gromp
p
dec
o
upling SD
w
arn
i
ng to no
t
e
commit
|
commitdiff
|
tree
2019-12-18
Paul
Bauer
Add
a
bility to set
OMP and tMPI th
r
ead for ct
e
st
commit
|
commitdiff
|
tree
2019-12-18
Paul
Bauer
Add abi
l
ity to set OMP and tMP
I
t
h
read for ctest
commit
|
commitdiff
|
tree
2019-12-16
Berk H
e
ss
Fix issues in Lis
t
OfLists
commit
|
commitdiff
|
tree
2019-12-15
Paul B
a
u
e
r
Ignore build hos
t
fo
r
CI bui
l
ds
commit
|
commitdiff
|
tree
2019-12-13
Paul B
a
u
er
Set correct
d
ependency for d
o
c build on gmx
a
pi
commit
|
commitdiff
|
tree
2019-12-13
Pa
u
l Ba
u
e
r
Fix co
m
pil
e
r warning about extra ;
commit
|
commitdiff
|
tree
2019-12-13
Paul Baue
r
Check for
u
sing correct h
w
loc head
e
rs and runtime
commit
|
commitdiff
|
tree
2019-12-11
Artem Zhmurov
Cl
a
r
i
fy wh
a
t set
t
ing
z
ero to some output mdp option
s
.
.
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
E
r
ic Irrgang
gmx
a
pi
l
anding
page update
.
commit
|
commitdiff
|
tree
2019-12-11
P
aul Bauer
Update Gi
t
lab
C
I to latest f
i
xe
s
commit
|
commitdiff
|
tree
2019-12-09
Paul Bauer
Hopefu
l
ly fin
a
l
g
itla
b
CI fix
commit
|
commitdiff
|
tree
2019-12-09
Paul Bauer
Move doc build i
n
g
itlab to post-test stage
commit
|
commitdiff
|
tree
2019-12-09
Pau
l
Bauer
Even
more git
l
ab CI f
i
xes
commit
|
commitdiff
|
tree
2019-12-09
Pa
u
l Bauer
More fixes to gi
t
la
b
CI files
commit
|
commitdiff
|
tree
2019-12-09
Paul Bauer
Fix erro
r
in gitlab C
I
file
commit
|
commitdiff
|
tree
2019-12-07
M
.
E
r
i
c
Irrgang
Fi
n
a
l
ize gmx
a
pi 0
.
1
commit
|
commitdiff
|
tree
2019-12-06
Mark Ab
r
aham
Avoid 38
6
O
3 codegen bug
commit
|
commitdiff
|
tree
2019-12-06
M
.
Eric Ir
r
gang
Add
n
o
tes on
M
PI with
gmxa
p
i Python package
.
commit
|
commitdiff
|
tree
2019-12-06
Artem
Zhmurov
Pass
array ref
i
nste
a
d
of castin
g
to
b
asic
a
rray in
.
.
.
commit
|
commitdiff
|
tree
2019-12-06
Christian Blau
C
ha
n
ge a
r
bi
t
rary units to counts
in RMSD dis
t
ance distributi
.
.
.
commit
|
commitdiff
|
tree
2019-12-06
Paul Baue
r
Add files for gitla
b
c
i
tes
t
ing
commit
|
commitdiff
|
tree
2019-12-06
Mar
k
Abrah
a
m
Provide more feedback when list
e
d forc
e
s tests fail
commit
|
commitdiff
|
tree
2019-12-06
M
.
Eric Irrgang
gmxapi Python package
u
sage prose
.
commit
|
commitdiff
|
tree
2019-12-06
M
.
Eric Ir
r
gang
Improve pytest fixtures
f
or direc
t
o
ry
manageme
n
t
.
commit
|
commitdiff
|
tree
2019-12-05
Christian Blau
Relax cross-cor
r
e
l
at
i
on test prec
i
sion
commit
|
commitdiff
|
tree
2019-12-03
P
a
ul Bauer
Third beta
r
ele
a
se of GROMACS 2020
commit
|
commitdiff
|
tree
2019-12-03
P
a
u
l
Bauer
R
e
vert "Enable
G
PU update
wit
h
D
D when GPU comm features
.
.
.
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Fix nightly build
b
y
c
o
r
rectly de
f
ining several
commit
|
commitdiff
|
tree
2019-12-03
Alan
Gray
E
nable
G
PU u
p
date
w
it
h
D
D
when GPU comm featu
r
es are
.
.
.
commit
|
commitdiff
|
tree
2019-12-02
Be
r
k He
s
s
Add check for coupl
e
d
cons
t
r
a
in
t
s for
C
U
DA
u
pdate
commit
|
commitdiff
|
tree
2019-12-02
Berk Hess
Extr
a
c
t
LINCS CUDA
he
l
per
functions
commit
|
commitdiff
|
tree
2019-12-01
Paul B
a
uer
Use
D
OI for citi
n
g
in
reference ma
n
ua
l
section
commit
|
commitdiff
|
tree
2019-12-01
Mark Abr
a
ham
Furthe
r
improve task
a
ssignment ex
c
eption handling
commit
|
commitdiff
|
tree
2019-11-30
Paul Bauer
M
e
rg
e
o
r
igin/release-2
0
2
0
in
t
o mast
e
r
commit
|
commitdiff
|
tree
2019-11-29
Paul Bauer
F
ix
unaligne
d
a
cces
s
with
A
VX512
commit
|
commitdiff
|
tree
2019-11-29
A
r
tem Zhm
u
rov
Print OpenCL err
o
r info in case of failed assert
i
on
.
.
.
commit
|
commitdiff
|
tree
2019-11-28
Paul Bauer
Fix po
s
tsubmit
commit
|
commitdiff
|
tree
2019-11-28
C
hr
i
s
t
i
a
n
Blau
Fi
x
c
heck-poin
t
ing for density guided s
i
mulati
o
ns
commit
|
commitdiff
|
tree
2019-11-26
Mark Ab
r
a
h
am
Rel
a
x
tolerance for bd
t
ests
commit
|
commitdiff
|
tree
2019-11-26
P
a
u
l
Bauer
F
i
x unused
v
ariable warning in ewald c
o
de
commit
|
commitdiff
|
tree
2019-11-26
B
erk Hess
Fix i
s
sues with AWH with peri
o
dic pulling
commit
|
commitdiff
|
tree
2019-11-25
Chr
i
s
tian
B
lau
Fix d
u
plicate CONNECT r
e
cords in pdb files
commit
|
commitdiff
|
tree
2019-11-25
Ar
t
em
Zhmurov
Use same matrix for Parrinello-Rahman and
B
erendsen
.
.
.
commit
|
commitdiff
|
tree
2019-11-25
Christian Bla
u
R
e
ad mrc d
e
nsity ma
p
for
m
at w
i
th all
e
nd
i
a
ness
e
s
.
commit
|
commitdiff
|
tree
2019-11-25
Chris
t
ian Blau
Check
mrc header
for sanity
commit
|
commitdiff
|
tree
2019-11-25
Artem
Zhmur
o
v
Fi
x
i
ndex mapping issue with LIN
C
S o
n
GPU
commit
|
commitdiff
|
tree
2019-11-24
Paul Bauer
Fix nightly Ope
n
CL tidy b
u
ild
commit
|
commitdiff
|
tree
2019-11-20
Paul Bauer
Merge 'origin/release-2019'
i
nto re
l
ease-2020
commit
|
commitdiff
|
tree
2019-11-20
Mark Abraham
Quiet uninitialized var
i
a
ble warning with cla
n
g 9
commit
|
commitdiff
|
tree
2019-11-17
Szilárd Páll
Trigger ocl_
n
bnxm_
k
ernels target w
i
th clang-tidy
commit
|
commitdiff
|
tree
2019-11-17
M
.
Eric Irrgang
Remo
v
e
e
xtraneous
file
.
commit
|
commitdiff
|
tree
2019-11-17
M
.
Eric
I
rrgan
g
Ad
d
tr
a
nsitional links for
o
nl
i
ne gmxa
p
i Pyth
o
n package
.
.
.
commit
|
commitdiff
|
tree
2019-11-17
M
.
Eric
I
rrg
a
ng
Imp
r
ove gmxapi Do
c
kerfile
s
.
commit
|
commitdiff
|
tree
2019-11-17
Szil
á
rd P
á
ll
F
ix c
l
ang-ti
d
y 8 war
n
ings in OpenCL nbn
x
m ke
r
nels
commit
|
commitdiff
|
tree
2019-11-16
Mark Ab
r
ah
a
m
S
t
op testing
that hwloc ca
c
he-size detection wor
k
s
.
.
.
commit
|
commitdiff
|
tree
2019-11-14
Be
r
k Hes
s
Simplify t_fo
r
cer
e
c dest
r
uctio
n
commit
|
commitdiff
|
tree
2019-11-14
Paul Bauer
Fix fo
r
matti
n
g error
commit
|
commitdiff
|
tree
2019-11-13
ejjordan
Cr
e
ate clang-tidy cmake option
commit
|
commitdiff
|
tree
2019-11-13
Er
i
k Lindahl
Up
d
a
t
e
d physic
a
l constants to CODATA 2018
commit
|
commitdiff
|
tree
2019-11-13
Ar
t
em Zhmur
o
v
U
s
e same matrix for Parri
n
ello-Rahman
and Berendsen
.
.
.
commit
|
commitdiff
|
tree
2019-11-13
Paul Bauer
Change ve
r
sion f
o
r master
commit
|
commitdiff
|
tree
2019-11-11
M
.
Eric Irrga
n
g
A
c
hiev
e
gmxapi
fr15
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Er
i
c Ir
r
g
an
g
Updat
e
s to gmxapi FR15 accepta
n
ce test
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Eric Irrga
n
g
Update notes
a
n
d
tests r
e
g
a
rding gmxapi acceptance
.
.
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Eric Irrgang
A
c
hieve gm
x
api
f
r1
5
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
E
ric Irrgang
Upd
a
t
e
s t
o
gm
x
api
F
R15 acc
e
pt
a
n
c
e
test
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Eric Irrga
n
g
Update notes and tests regard
i
ng gmxapi a
c
c
e
ptance
.
.
.
commit
|
commitdiff
|
tree
2019-11-09
Al
a
n Gray
M
odernize naming in GPU
b
uffe
r
ops
k
e
r
n
e
l
s
commit
|
commitdiff
|
tree
2019-11-09
ejjordan
Fix mdp
parameter
h
a
n
dling in m
d
run t
e
s
ts
commit
|
commitdiff
|
tree
2019-11-09
ejjordan
Fix
m
dp parameter han
d
li
n
g in mdr
u
n
test
s
commit
|
commitdiff
|
tree
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