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Modernize FindHwloc.cmake
2019-07-05
M
.
Eric Irrgang
Python bindings for mdrun
.
commit
|
commitdiff
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tree
2019-07-02
M
.
Eric Irrgang
P
y
thon detection consolidation
.
commit
|
commitdiff
|
tree
2019-07-02
M
.
Eric Irr
g
ang
Rear
r
ange
some definitions
.
commit
|
commitdiff
|
tree
2019-07-02
M
.
Eric Irrgang
Updat
e
gmxapi test fixtures
.
commit
|
commitdiff
|
tree
2019-07-01
M
.
Eric Irr
g
ang
gm
x
api
P
y
thon
p
a
ckage
document
a
t
io
n
infras
t
ructure
.
commit
|
commitdiff
|
tree
2019-06-27
M
.
E
ri
c
I
r
rga
n
g
A
d
d helpful
note about gm
x
pai
d
o
cke
r
noteb
o
ok server
.
commit
|
commitdiff
|
tree
2019-06-24
M
.
Eric Ir
r
g
ang
Add a dock
e
r layer
wi
t
h a jupy
t
er notebook server
.
commit
|
commitdiff
|
tree
2019-06-19
M
.
E
r
ic Irrgang
Updates to
gm
x
api docker
e
ntry point
s
.
commit
|
commitdiff
|
tree
2019-06-18
M
.
Eric Ir
r
gang
Reduce docker
i
mage si
z
e for
g
mxapi C
I
.
commit
|
commitdiff
|
tree
2019-05-16
M
.
Eric Irrgang
F
i
x
t
y
p
o
s regardin
g
G
M
X_PHYSICAL_VALIDATION CMake variable
.
commit
|
commitdiff
|
tree
2019-05-09
M
.
Eric Irrg
a
ng
M
ore Pyth
o
n testi
n
g
infrastructure f
o
r
g
m
xapi
.
commit
|
commitdiff
|
tree
2019-05-09
M
.
Eric Irrgang
Add gmxapi
.
_log
g
ing submodule
.
commit
|
commitdiff
|
tree
2019-05-09
M
.
Eric Irrgang
Upd
a
te
I/O handli
n
g in g
m
x
a
pi
.
c
ommand
l
i
n
e
.
commit
|
commitdiff
|
tree
2019-05-09
M
.
Er
i
c Ir
r
gan
g
Expand g
m
xapi
.
op
e
ration to
o
ls to support the data flow
.
.
.
commit
|
commitdiff
|
tree
2019-05-09
M
.
Eric I
r
rgang
Fix form
a
tting
a
nd typos
.
commit
|
commitdiff
|
tree
2019-05-09
M
.
Eric Irrgang
Support b
a
sic c
o
mmand line wrapper in g
m
xapi
commit
|
commitdiff
|
tree
2019-05-02
M
.
Eric Irrgang
Infrastructure
u
pdates for d
e
pendent changes
.
commit
|
commitdiff
|
tree
2019-04-10
M
.
Eric Irrgang
Add GROMACS
library depende
n
cy to
g
mxa
p
i package
.
commit
|
commitdiff
|
tree
2019-04-10
M
.
Eric Irr
g
ang
U
se
p
ybind1
1
to make a
m
i
n
i
mal
C++
P
yt
h
o
n
extension
.
commit
|
commitdiff
|
tree
2019-04-09
M
.
Eric Irrgang
Introd
u
ce gmxapi operations and basic da
t
a
m
odel
.
commit
|
commitdiff
|
tree
2019-04-09
M
.
Eric Irrgan
g
g
m
xapi 2019 Q1/
Q
2 proj
e
ct roadmap
.
commit
|
commitdiff
|
tree
2019-04-08
M
.
Eric Irrgang
R
emove stale "TODO"
.
commit
|
commitdiff
|
tree
2019-03-29
M
.
E
r
ic Irrgang
Plumbin
g
for
g
m
x
ap
i
2019 Q1
/
Q2
project roadmap
.
commit
|
commitdiff
|
tree
2019-03-25
M
.
E
r
ic Irrgang
R
e
move
u
s
e
s of std::iterator mix-in
.
commit
|
commitdiff
|
tree
2019-01-18
M
.
Eric Irrga
n
g
R
e
move
.
tra
v
is
.
yml Travis-CI config
f
ile
.
commit
|
commitdiff
|
tree
2018-12-19
M
.
Eric Irrgang
Restri
c
t
number
o
f OpenMP
t
hre
a
ds during testing
.
commit
|
commitdiff
|
tree
2018-11-20
M
.
Eric Irrgang
Bump gmxapi version number for
2020
d
e
v
e
lop
m
ent
cycle
.
commit
|
commitdiff
|
tree
2018-11-16
M
.
Eric Irrgang
E
xpand gmxapi testing to inclu
d
e
thread-M
P
I
.
commit
|
commitdiff
|
tree
2018-11-16
M
.
Eri
c
Irr
g
ang
Convert
u
n
h
el
p
ful
assertio
n
to
bet
t
er docum
e
ntation
.
commit
|
commitdiff
|
tree
2018-11-16
M
.
Eric
I
rrgang
Remo
v
e ex
t
raneous CMake config
.
commit
|
commitdiff
|
tree
2018-11-15
M
.
E
r
ic Irrgang
Note GMX_ENABLE
_
CCACHE
i
n
build system
docs
.
commit
|
commitdiff
|
tree
2018-11-14
M
.
Eric I
r
r
g
ang
N
ote
G
M
X
API CMake variables
a
nd build targets
.
commit
|
commitdiff
|
tree
2018-11-01
M
.
Eric Irrgang
Fully de
f
ine sy
m
bol
s
i
n restraintpotential
.
h
commit
|
commitdiff
|
tree
2018-11-01
M
.
Eric Irrgang
Add missing
b
lame for restraint
module
files
.
commit
|
commitdiff
|
tree
2018-10-19
M
.
Eric Irrgan
g
Documentati
o
n bug in gmxapi
/
c
ontext
.
h
commit
|
commitdiff
|
tree
2018-10-15
M
.
E
ric Irrga
n
g
Rele
a
se
notes fo
r
rest
r
aint
module
and
g
mxapi
.
commit
|
commitdiff
|
tree
2018-10-15
M
.
Eric
I
rrgang
Ignore pyen
v
c
onfig fil
e
.
commit
|
commitdiff
|
tree
2018-10-15
M
.
Eric
I
rrg
a
ng
Prepara
t
i
o
n for de-duplicati
n
g
mdrun setup
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric Irrgang
Ad
d
some "to do"s
for MDModules and
I
mp
l
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eri
c
I
r
rgang
Resolve some li
n
t
er warnings
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric I
r
rga
n
g
Test signaling
f
ac
i
li
t
y
through sessi
o
n resources
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
E
r
ic Irrgang
Clean
up gmxap
i
testsupport output
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
E
r
ic
Ir
r
gang
g
mxapi::Usage
E
rror
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric Ir
r
g
a
ng
Allow API access to s
i
mulation s
i
gnals
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
E
ric
Irrgan
g
Add gmxa
p
i
s
e
s
s
ion resources
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Eric Irrgang
Enable restraints f
a
cilities
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Eri
c
I
r
rgang
Add API for
adding MDModules / Restraints
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Er
i
c Ir
r
gang
I
n
it
i
a
l
i
ze fo
r
ce v
e
ctor in Pot
e
nti
a
l
P
ointData
constr
u
ctor
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Eric Irrgang
Add restraints framew
o
rk
.
commit
|
commitdiff
|
tree
2018-10-11
M
.
Eric
I
rrgang
Ad
d
gmxapi::Workf
l
ow
.
commit
|
commitdiff
|
tree
2018-10-11
M
.
E
ric
Irrg
a
ng
Add gmxap
i
::
S
es
s
ion
.
commit
|
commitdiff
|
tree
2018-10-10
M
.
E
r
ic Irrgang
gmxap
i
expects position independe
n
t code
.
commit
|
commitdiff
|
tree
2018-10-05
M
.
Eric Irrga
n
g
Add g
m
x
api::Sy
s
tem
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Er
i
c Irrga
n
g
Add gmxapi::Context
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
E
r
ic Ir
r
gang
Combine priv
a
t
e section
s
o
f Mdrunner
d
efinition
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Er
i
c Ir
r
ga
n
g
Move
m
d
r
un main
F
unction to client code
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
E
r
ic
Irrgang
Add tes
t
data fo
r
gm
x
api
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eric
I
rr
g
ang
Ad
d
gm
x
api exceptions
.
commit
|
commitdiff
|
tree
2018-10-02
M
.
Eric
I
rrgang
Add gmxapi::Status
.
commit
|
commitdiff
|
tree
2018-09-25
M
.
Eric Irrgang
Allow
e
xp
l
ici
t
r
es
e
t of simul
a
t
i
on
sto
p
conditio
n
.
commit
|
commitdiff
|
tree
2018-09-24
M
.
Eric Irrgang
F
i
x gm
x
ap
i
::Vers
i
o
n
t
es
t
reg
r
essi
o
n
.
commit
|
commitdiff
|
tree
2018-09-23
M
.
Eric Irrgan
g
A
d
d
gmxapi::MD
M
odule
.
commit
|
commitdiff
|
tree
2018-09-19
M
.
Eric Irrgang
Chan
g
e n
a
me
s
of gmxapi::Versi
o
n
fun
c
tions
.
commit
|
commitdiff
|
tree
2018-09-17
M
.
Eric
I
r
r
gang
Framework in wh
i
ch to build gmxapi
.
commit
|
commitdiff
|
tree
2018-09-14
M
.
E
r
ic Irrgang
Rearrang
e
mdrun/ru
n
ner
.
h
commit
|
commitdiff
|
tree
2018-09-12
M
.
Er
i
c Irrgan
g
Si
m
pl
i
fy
add_suff
i
x_to_outp
u
t
_names
(
)
commit
|
commitdiff
|
tree
2018-09-10
M
.
Eric Irrgang
Remove
const fr
o
m
pointers in t_filenm
.
commit
|
commitdiff
|
tree
2018-09-05
M
.
E
r
ic Irrgang
Adjust loader pat
h
resolution on Mac O
S
X
.
commit
|
commitdiff
|
tree
2018-08-29
M
.
Er
i
c
I
rrgang
Al
l
ow
e
x
te
n
sible MDMo
d
ules and
forceProviders
.
commit
|
commitdiff
|
tree
2018-08-08
M
.
Eric Irrgang
Enab
l
e cca
c
h
e
c
ompiler wrapper when
available
.
commit
|
commitdiff
|
tree
2018-08-07
M
.
Eric Irrgan
g
A
d
d
so
m
e developer he
l
p
to De
v
e
l
oper
G
u
i
d
e
.
commit
|
commitdiff
|
tree
2018-08-01
M
.
Eric Irrgang
Rem
o
ve
extraneous
gitignore line
.
commit
|
commitdiff
|
tree
2017-09-02
M
.
Eric Irr
g
ang
R
e
move macro that confus
e
s some debu
g
gers
commit
|
commitdiff
|
tree
2017-09-02
M
.
Eri
c
Irrgan
g
m
ak
e
a
bo
x
parameter const
commit
|
commitdiff
|
tree
2017-08-31
M
.
Eri
c
Irrgang
A
d
d more g
i
t
ignores
commit
|
commitdiff
|
tree
2017-08-30
M
.
Eric Irr
g
ang
n
ormalize some
C header includes
commit
|
commitdiff
|
tree
2017-08-30
M
.
Eric Irrgang
small
precaution
in case *argc == 0
commit
|
commitdiff
|
tree
2017-08-30
M
.
Eric I
r
rgang
Dec
l
are an in
p
ut parameter const
commit
|
commitdiff
|
tree
2017-07-27
M
.
Eric Irr
g
a
ng
Provide STL
m
ake
_
unique t
e
mplate fun
c
tion
.
commit
|
commitdiff
|
tree
2017-06-30
M
.
E
r
ic
Irrgang
Mark
unmodified input parameter
as
const
.
commit
|
commitdiff
|
tree
2017-06-29
M
.
E
ric I
r
r
g
ang
Mark unmodifie
d
input paramet
e
r const
commit
|
commitdiff
|
tree
2017-04-22
M
.
E
r
ic Ir
r
gang
ignore OS X Fi
n
der meta
d
ata
commit
|
commitdiff
|
tree
2017-04-22
M
.
Eric Irrgan
g
sort ign
o
r
e
d f
i
le extensions
commit
|
commitdiff
|
tree
2017-04-22
M
.
Eric Irrgang
ignor
e
g++ pre
c
omp
i
l
e
r
header output
commit
|
commitdiff
|
tree
2017-03-17
M
.
Er
i
c Irrgang
Add a
n
extra v
e
rbose target for docs
commit
|
commitdiff
|
tree
2016-12-15
M
.
Eric Irrgang
Fix syn
t
a
x in cm
a
ke
s
tatus message
commit
|
commitdiff
|
tree