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Preparation for de-duplicating mdrun setup
2018-10-15
M
.
Eric
Irrgang
Prepa
r
a
tion f
o
r de-duplicating m
d
run
s
etup
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric Irrgang
Add some "to do"s for MDModules and
Impl
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
E
r
i
c
I
rrgan
g
Resolve some linter warnings
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric
Irrgang
Te
s
t
s
ignaling facili
t
y through session resourc
e
s
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
E
r
ic
I
rrgan
g
Clean up gmxapi
t
estsu
p
port output
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
Er
i
c Irrgang
gmx
a
pi:
:
Usa
g
eError
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric Ir
r
gang
Allow API acc
e
ss to sim
u
latio
n
signals
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
E
r
ic Irrgang
A
dd
gmxapi session resourc
e
s
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Eric Irr
g
a
n
g
Enable
r
estra
i
nts facilities
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Eric
Irrgang
Add A
P
I for adding
M
DModu
l
es / Restraints
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Eric Irrgang
In
i
t
i
a
lize force vector in Potentia
l
Po
i
n
t
Da
t
a
c
o
n
s
tructor
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Eric Irrgang
Add
r
e
straints fra
m
ewo
r
k
.
commit
|
commitdiff
|
tree
2018-10-11
M
.
E
r
ic Irrga
n
g
A
dd gmxap
i
::Workflow
.
commit
|
commitdiff
|
tree
2018-10-11
M
.
Eric Irrgang
Add gmxapi::Sess
i
on
.
commit
|
commitdiff
|
tree
2018-10-10
M
.
Eric Irrgang
gmxapi expects po
s
ition independent code
.
commit
|
commitdiff
|
tree
2018-10-05
M
.
Eric Irrgang
Add gmxapi::Sy
s
tem
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eri
c
Irrgang
Add
g
mxapi::Context
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eric Irrga
n
g
Combine pri
v
ate section
s
of M
d
ru
n
ner definitio
n
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eric Irrgang
M
o
ve mdrun mainFu
n
c
t
ion to client code
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eric Irrg
a
ng
Add
tes
t
data for
gmxapi
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
E
r
ic I
r
rgang
Add gmxapi exceptions
.
commit
|
commitdiff
|
tree
2018-10-02
M
.
Eric Irrg
a
ng
A
dd gmxapi::
S
ta
t
us
.
commit
|
commitdiff
|
tree
2018-09-25
M
.
Eri
c
Irrgang
Al
l
o
w explic
i
t r
e
set of sim
u
la
t
ion stop c
o
nditi
o
n
.
commit
|
commitdiff
|
tree
2018-09-24
M
.
Eric Irrgang
Fix gmxapi::Version test regression
.
commit
|
commitdiff
|
tree
2018-09-23
M
.
Eri
c
Irrgang
Add
g
mxapi::MDM
o
dule
.
commit
|
commitdiff
|
tree
2018-09-19
M
.
Eric Irrgang
Ch
a
n
g
e names o
f
gmxap
i
:
:Versi
o
n functions
.
commit
|
commitdiff
|
tree
2018-09-17
M
.
Eric Irr
g
a
n
g
Framework in w
h
ich
to build gmx
a
pi
.
commit
|
commitdiff
|
tree
2018-09-14
M
.
Eric
I
rr
g
ang
Rear
r
a
nge
m
dru
n
/runner
.
h
commit
|
commitdiff
|
tree
2018-09-12
M
.
E
ric Irrg
a
ng
Simplify add_suff
i
x
_
to_output_
n
ames()
commit
|
commitdiff
|
tree
2018-09-10
M
.
Eric Irrg
a
ng
Remove const from point
e
rs in t
_
filenm
.
commit
|
commitdiff
|
tree
2018-09-05
M
.
Eric
I
rrgang
Adjust loader path resolution on Mac O
S
X
.
commit
|
commitdiff
|
tree
2018-08-29
M
.
E
ric Irr
g
ang
Al
l
ow exte
n
sible
MDModules and forceProviders
.
commit
|
commitdiff
|
tree
2018-08-08
M
.
Eric
I
rrga
n
g
E
n
able ccache comp
i
ler wrapper
w
hen ava
i
la
b
l
e
.
commit
|
commitdiff
|
tree
2018-08-07
M
.
E
r
ic Irrgang
Add some developer help
to Dev
e
lo
p
er Guide
.
commit
|
commitdiff
|
tree
2018-08-01
M
.
E
ric Irrgang
Remove extraneou
s
gi
t
ignore line
.
commit
|
commitdiff
|
tree
2017-09-02
M
.
Eric Irrgang
R
emov
e
macro
t
h
at
c
onfu
s
es some deb
u
ggers
commit
|
commitdiff
|
tree
2017-09-02
M
.
Eric Irrgang
m
a
ke
a
box parameter const
commit
|
commitdiff
|
tree
2017-08-31
M
.
Eric Irrgang
A
dd more git ignor
e
s
commit
|
commitdiff
|
tree
2017-08-30
M
.
Eric
Irrgang
normali
z
e
s
ome C h
e
ader
i
ncludes
commit
|
commitdiff
|
tree
2017-08-30
M
.
Eric Irrg
a
n
g
small precau
t
ion in ca
s
e
*
argc
=
= 0
commit
|
commitdiff
|
tree
2017-08-30
M
.
E
ri
c
Irr
g
a
n
g
Declare an input p
a
ram
e
t
e
r
const
commit
|
commitdiff
|
tree
2017-07-27
M
.
E
r
ic Irrgang
Provide STL make_u
n
ique temp
l
ate
f
u
nction
.
commit
|
commitdiff
|
tree
2017-06-30
M
.
Eric Irrgan
g
Mark
u
nmod
i
f
i
ed i
n
put
pa
r
amet
e
r as const
.
commit
|
commitdiff
|
tree
2017-06-29
M
.
Eric Irrgang
Mark
u
n
modified i
n
put para
m
e
ter c
o
nst
commit
|
commitdiff
|
tree
2017-04-22
M
.
Eric Irrgang
i
g
nore OS
X Finder metadat
a
commit
|
commitdiff
|
tree
2017-04-22
M
.
Eric Irrga
n
g
sort
i
g
n
o
red
f
ile exten
s
io
n
s
commit
|
commitdiff
|
tree
2017-04-22
M
.
Eric Irrga
n
g
ignore
g++ precompi
l
er he
a
der output
commit
|
commitdiff
|
tree
2017-03-17
M
.
Eric
Irrgang
Add
an ext
r
a verbose
t
arget for docs
commit
|
commitdiff
|
tree
2016-12-15
M
.
Eric
I
rrga
n
g
Fix syntax in cmake status
m
essage
commit
|
commitdiff
|
tree