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Set buffers appropriately so .xpm files can be read.
2019-08-06
M
.
Eric Irrg
a
ng
Add li
b
gromacs dep
e
nd
e
ncy to gpu_util
s
test_cuda target
.
commit
|
commitdiff
|
tree
2019-08-05
M
.
Eric Irr
g
ang
Separate out
Operati
o
n
D
irector
.
commit
|
commitdiff
|
tree
2019-08-02
M
.
E
r
ic Irrgang
R
e
a
r
c
hitect gmxapi
.
operation
commit
|
commitdiff
|
tree
2019-08-02
M
.
Eric Irr
g
ang
Reduce conflicts
with externa
l
googletest files
.
commit
|
commitdiff
|
tree
2019-07-24
M
.
Eric Irrgang
Remove one of the example
s
from
sample
_
re
s
tr
a
int
.
commit
|
commitdiff
|
tree
2019-07-24
M
.
Eric I
r
rga
n
g
B
e
gin new sample_restraint
de
v
el
o
p
ment
.
commit
|
commitdiff
|
tree
2019-07-24
M
.
E
r
ic Irr
g
an
g
F
i
x gmxapi notebook im
a
ge
a
nd sample_restraint docker
.
.
.
commit
|
commitdiff
|
tree
2019-07-24
M
.
Eric Irrgang
Clar
i
fy use of P
y
thon venv in
gmxapi docker images
.
commit
|
commitdiff
|
tree
2019-07-24
M
.
Eric
I
rrgang
I
m
prove
g
mxapi docker t
e
sting environment
.
commit
|
commitdiff
|
tree
2019-07-23
M
.
E
r
ic Irrgang
I
m
p
rove docs for gmxap
i
Python envir
o
nment
p
reparation
.
commit
|
commitdiff
|
tree
2019-07-23
M
.
Eric Irrga
n
g
D
on't ins
t
all sample restraint pa
c
kage by d
e
fault
.
commit
|
commitdiff
|
tree
2019-07-18
M
.
Eric Irrgang
Imp
r
ove some d
o
cumentation fo
r
matting and spelling
.
commit
|
commitdiff
|
tree
2019-07-18
M
.
Eric Ir
r
gang
R
e
move extraneous file
.
commit
|
commitdiff
|
tree
2019-07-10
M
.
Eri
c
Irrgang
gmxapi Pyt
h
on package
d
o
cumen
t
a
t
ion
l
ayout
.
commit
|
commitdiff
|
tree
2019-07-09
M
.
Eric Irrga
n
g
I
n
corporate samp
l
e_restrain
t
repository
.
commit
|
commitdiff
|
tree
2019-07-09
M
.
Eric
Irrgang
Begin
CMake fr
o
nt-end for Py
t
hon packaging machinery
.
commit
|
commitdiff
|
tree
2019-07-05
M
.
Eri
c
Irrg
a
ng
P
yth
o
n
bindings f
o
r mdrun
.
commit
|
commitdiff
|
tree
2019-07-02
M
.
Eric
Irrg
a
ng
Python
d
ete
c
ti
o
n
c
on
s
olidation
.
commit
|
commitdiff
|
tree
2019-07-02
M
.
Er
i
c
Irrgang
Rearrang
e
s
ome
d
efinitions
.
commit
|
commitdiff
|
tree
2019-07-02
M
.
Eric Irrgang
Update gmxapi test fi
x
tu
r
es
.
commit
|
commitdiff
|
tree
2019-07-01
M
.
Eric
I
r
r
gang
gmxapi Py
t
hon package documen
t
atio
n
infrastructur
e
.
commit
|
commitdiff
|
tree
2019-06-27
M
.
Eric Irrgang
Add help
f
ul n
o
te
a
b
out
g
mxpai doc
k
er notebook server
.
commit
|
commitdiff
|
tree
2019-06-24
M
.
Eric Irrgang
Add a docker layer with a jupyter notebook server
.
commit
|
commitdiff
|
tree
2019-06-19
M
.
Eric Irrgang
Updates t
o
gmxapi docker entry po
i
nts
.
commit
|
commitdiff
|
tree
2019-06-18
M
.
Eri
c
Irrgan
g
Reduce doc
k
er image
siz
e
f
or gmxapi CI
.
commit
|
commitdiff
|
tree
2019-05-16
M
.
E
r
ic Irrgang
F
i
x
typ
o
s regarding GMX_
P
HYSI
C
AL_VALIDATIO
N
CMak
e
v
ariab
l
e
.
commit
|
commitdiff
|
tree
2019-05-09
M
.
Eric Irrgang
M
o
re Python te
s
t
ing infrastructur
e
f
o
r
g
mxapi
.
commit
|
commitdiff
|
tree
2019-05-09
M
.
Eric Ir
r
g
a
ng
Add gmxapi
.
_lo
g
ging su
b
module
.
commit
|
commitdiff
|
tree
2019-05-09
M
.
Eric I
r
rgang
Update I/
O
handling in
gmxapi
.
comma
n
dline
.
commit
|
commitdiff
|
tree
2019-05-09
M
.
Eric Irrgang
E
x
pand
gmxapi
.
operation tools to supp
o
rt the data
f
low
.
.
.
commit
|
commitdiff
|
tree
2019-05-09
M
.
E
ric
Irrga
n
g
Fix
form
a
tting and typos
.
commit
|
commitdiff
|
tree
2019-05-09
M
.
Er
i
c
I
r
rgang
Support basic co
m
mand
line wrapper in
g
mx
a
pi
commit
|
commitdiff
|
tree
2019-05-02
M
.
E
ric
Irrgan
g
Infrast
r
ucture update
s
for depende
n
t changes
.
commit
|
commitdiff
|
tree
2019-04-10
M
.
Eric Irrgang
Add G
R
OMACS library dependenc
y
to gmxa
p
i package
.
commit
|
commitdiff
|
tree
2019-04-10
M
.
Eric Irrg
a
ng
Use pybin
d
1
1 to make
a min
i
m
a
l C++
P
y
thon ex
t
ension
.
commit
|
commitdiff
|
tree
2019-04-09
M
.
E
r
i
c
Ir
r
g
ang
I
n
t
r
o
duce
gm
x
a
p
i operations a
n
d basic data m
o
del
.
commit
|
commitdiff
|
tree
2019-04-09
M
.
Eri
c
Ir
r
gang
gmxapi 2019 Q1/Q2 project road
m
ap
.
commit
|
commitdiff
|
tree
2019-04-08
M
.
Eric Irrgang
Remove st
a
l
e
"TODO
"
.
commit
|
commitdiff
|
tree
2019-03-29
M
.
Eric Irrgan
g
Plumbing for gmxapi 2
0
1
9 Q
1
/Q2 project roa
d
ma
p
.
commit
|
commitdiff
|
tree
2019-03-25
M
.
Eric Ir
r
g
ang
Remove u
s
es
o
f st
d
:
:iterator mix-in
.
commit
|
commitdiff
|
tree
2019-01-18
M
.
Eric I
r
rgang
Remove
.
travis
.
yml Travi
s
-CI con
f
i
g
file
.
commit
|
commitdiff
|
tree
2018-12-19
M
.
E
r
ic Irrgang
R
e
s
trict number of OpenMP threads
d
u
ring testin
g
.
commit
|
commitdiff
|
tree
2018-11-20
M
.
Eri
c
Irrgan
g
Bump gmxapi
v
ersion number
f
or 2020 development cycle
.
commit
|
commitdiff
|
tree
2018-11-16
M
.
Eric
I
rrga
n
g
Expa
n
d gmxapi test
i
ng to i
n
clude
t
h
read-MPI
.
commit
|
commitdiff
|
tree
2018-11-16
M
.
Eric Irr
g
ang
Convert unhelpful assertion to b
e
tt
e
r d
o
cumentation
.
commit
|
commitdiff
|
tree
2018-11-16
M
.
E
ric Irrgang
Remove extraneous CMa
k
e config
.
commit
|
commitdiff
|
tree
2018-11-15
M
.
Er
i
c Irr
g
ang
Note GMX_ENABLE_CCACHE i
n
buil
d
sys
t
em d
o
cs
.
commit
|
commitdiff
|
tree
2018-11-14
M
.
Eric Irrga
n
g
N
o
te
GMXAPI CMake variables and
b
ui
l
d
t
argets
.
commit
|
commitdiff
|
tree
2018-11-01
M
.
Eric Irr
g
ang
Fully
d
efine sy
m
b
o
l
s in restraintpot
e
nti
a
l
.
h
commit
|
commitdiff
|
tree
2018-11-01
M
.
Eric Irrgang
Add
m
issi
n
g
b
lam
e
for restraint modu
l
e file
s
.
commit
|
commitdiff
|
tree
2018-10-19
M
.
Eric I
r
rgan
g
Documentation bu
g
i
n
gmx
a
pi/context
.
h
commit
|
commitdiff
|
tree
2018-10-15
M
.
Eric
Irrgang
Release notes
for
r
estraint module and gmxa
p
i
.
commit
|
commitdiff
|
tree
2018-10-15
M
.
Eric Irrgang
I
gnore pyenv config file
.
commit
|
commitdiff
|
tree
2018-10-15
M
.
Eric Irrgang
Preparation for de-duplicatin
g
mdrun setup
commit
|
commitdiff
|
tree
2018-10-14
M
.
E
ric
Irrgan
g
Add some "to
do"s for MDMod
u
les and I
m
pl
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
E
ri
c
Irrgang
Resolve som
e
linter
w
arnings
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric Ir
r
gang
Test signa
l
ing facility t
h
roug
h
session re
s
ou
r
ces
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric Irrgang
Cle
a
n
up gmxapi te
s
ts
u
p
port o
u
tput
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric Ir
r
g
a
ng
g
mxapi::UsageError
commit
|
commitdiff
|
tree
2018-10-14
M
.
E
r
ic Irrgan
g
A
llow API access
to
s
i
mulation
s
i
g
nals
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Er
i
c
Irrgang
Add gm
x
api session res
o
u
r
c
es
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Eric Irrgang
Enable re
s
t
r
aints f
a
ciliti
e
s
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Er
i
c Irrgang
Ad
d
API for adding MDM
o
dule
s
/
R
e
straints
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Eric Irrgang
Init
i
alize force vector in Pot
e
ntialP
o
intData constructor
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Eric Irrgang
Add re
s
t
raint
s
framework
.
commit
|
commitdiff
|
tree
2018-10-11
M
.
Eric Ir
r
gang
Add gm
x
api::Workflow
.
commit
|
commitdiff
|
tree
2018-10-11
M
.
Eri
c
Irrg
a
ng
Add gmxapi::Session
.
commit
|
commitdiff
|
tree
2018-10-10
M
.
Eric Irrga
n
g
g
m
xapi expects position independent code
.
commit
|
commitdiff
|
tree
2018-10-05
M
.
Eric
I
r
rgang
Add g
m
x
a
pi::System
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eric Irrgang
Add gmxap
i
:
:
Co
n
text
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eri
c
Irrgang
Combine pri
v
ate sect
i
ons of
Mdru
n
n
e
r
definition
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eric Ir
r
gang
Move md
r
un mainFunction to cl
i
ent code
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eri
c
Irr
g
ang
Add test d
a
t
a
f
o
r gmxapi
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eric Irrgan
g
Ad
d
g
m
xapi exce
p
ti
o
n
s
.
commit
|
commitdiff
|
tree
2018-10-02
M
.
Eric Irrgang
A
d
d
gmxapi::Status
.
commit
|
commitdiff
|
tree
2018-09-25
M
.
Eri
c
Irrgan
g
A
llow explicit reset of simul
a
t
ion stop c
o
ndition
.
commit
|
commitdiff
|
tree
2018-09-24
M
.
Eric Irr
g
a
n
g
Fix gm
x
api
:
:Version te
s
t regression
.
commit
|
commitdiff
|
tree
2018-09-23
M
.
Er
i
c Ir
r
gang
Add
gmxapi::MDModul
e
.
commit
|
commitdiff
|
tree
2018-09-19
M
.
E
ric Ir
r
gang
Chang
e
names
of gmxa
p
i
::Version
function
s
.
commit
|
commitdiff
|
tree
2018-09-17
M
.
Eric
I
rrgang
Framework in which to build
g
m
x
api
.
commit
|
commitdiff
|
tree
2018-09-14
M
.
Eri
c
Irrgang
Rearr
a
nge
m
drun/runn
e
r
.
h
commit
|
commitdiff
|
tree
2018-09-12
M
.
Er
i
c
I
rrgang
Simplify a
d
d_suffix_to_out
p
ut_na
m
es
(
)
commit
|
commitdiff
|
tree
2018-09-10
M
.
Er
i
c Irrgang
Remo
v
e const fro
m
pointers in t
_
fi
l
enm
.
commit
|
commitdiff
|
tree
2018-09-05
M
.
Eric Irrg
a
ng
Adjust loader
p
ath resolution on M
a
c OS X
.
commit
|
commitdiff
|
tree
2018-08-29
M
.
Eri
c
Irrga
n
g
Allo
w
extensible MDModules and forceProviders
.
commit
|
commitdiff
|
tree
2018-08-08
M
.
Eric
I
rrgang
Enable
c
cache compiler
w
rapper when available
.
commit
|
commitdiff
|
tree
2018-08-07
M
.
Eric Irrgang
Add some developer help
to
D
eveloper Gu
i
de
.
commit
|
commitdiff
|
tree
2018-08-01
M
.
E
r
ic Irrgang
Remove e
x
t
r
ane
o
us
g
itignore line
.
commit
|
commitdiff
|
tree
2017-09-02
M
.
E
r
i
c
Irrgang
R
e
move macr
o
that confuses som
e
debugg
e
rs
commit
|
commitdiff
|
tree
2017-09-02
M
.
Eric
I
rr
g
ang
m
ake
a bo
x
par
a
m
eter
c
o
n
st
commit
|
commitdiff
|
tree
2017-08-31
M
.
E
r
ic Irr
g
a
n
g
Add more git ignores
commit
|
commitdiff
|
tree
2017-08-30
M
.
Eric Irrgang
n
o
rmali
z
e
some C heade
r
inclu
d
es
commit
|
commitdiff
|
tree
2017-08-30
M
.
E
ric
I
rrgan
g
small precaution in
case *argc
=
= 0
commit
|
commitdiff
|
tree
2017-08-30
M
.
E
r
i
c
Irrgang
Declare an input p
a
ramet
e
r const
commit
|
commitdiff
|
tree
2017-07-27
M
.
Er
i
c Irrga
n
g
P
r
o
vide STL m
a
ke_unique
t
emplate
f
un
c
tion
.
commit
|
commitdiff
|
tree
2017-06-30
M
.
E
r
ic
I
rr
g
ang
Mark unmodified input param
e
ter
a
s cons
t
.
commit
|
commitdiff
|
tree
2017-06-29
M
.
Eric
I
rrgang
M
ark
unmodifie
d
in
p
ut parameter cons
t
commit
|
commitdiff
|
tree
2017-04-22
M
.
Eri
c
I
r
rgang
ignore OS X Fin
d
er met
a
data
commit
|
commitdiff
|
tree
2017-04-22
M
.
Eric Irrgang
sort ignored file
e
xte
n
sio
n
s
commit
|
commitdiff
|
tree
2017-04-22
M
.
Eric Irr
g
ang
ignore
g
++ precompile
r
header output
commit
|
commitdiff
|
tree
next