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Fully define symbols in restraintpotential.h
2018-11-01
M
.
Eric I
r
rgang
F
u
l
ly define symbols in restrai
n
tpot
e
n
t
i
al
.
h
commit
|
commitdiff
|
tree
2018-11-01
M
.
Eric
I
rrgang
Add
miss
i
ng
b
l
ame
for res
t
ra
i
nt mo
d
ule fi
l
e
s
.
commit
|
commitdiff
|
tree
2018-10-19
M
.
Eric I
r
rg
a
n
g
Documentation bug in
gmxap
i
/context
.
h
commit
|
commitdiff
|
tree
2018-10-15
M
.
Eric Irrgang
Release notes for rest
r
aint module and
gmxap
i
.
commit
|
commitdiff
|
tree
2018-10-15
M
.
Er
i
c Irrga
n
g
Ignore pyenv
co
n
f
ig f
i
l
e
.
commit
|
commitdiff
|
tree
2018-10-15
M
.
Eric Ir
r
gang
Prepa
r
ation for de
-
dup
l
icating
mdrun se
t
up
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric Irrgang
Add som
e
"to
do"
s
for MDModules and Impl
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
E
r
ic Irrgang
R
esol
v
e some linter warnings
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
Er
i
c Irrgang
Te
s
t si
g
nali
n
g facility throu
g
h session resources
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric
I
rrgang
Clean u
p
gmxapi testsu
p
port
o
u
tput
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
E
ric Irr
g
an
g
gmxapi::Usag
e
Error
commit
|
commitdiff
|
tree
2018-10-14
M
.
E
r
i
c I
r
rga
n
g
A
l
l
ow API
a
c
c
e
ss
to simulatio
n
si
g
nals
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Eric I
r
rgang
Add gmxa
p
i sessio
n
r
e
so
u
rces
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Eri
c
Irr
g
ang
Enable
restraints
f
aci
l
i
ti
e
s
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Eric Irrgang
Add API for adding
MDMo
d
ules / R
e
s
trai
n
ts
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Eric Irrgang
Initial
i
z
e force vector
in Potenti
a
lPo
i
ntData
c
onstruct
o
r
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
E
r
ic Irrgan
g
A
dd restraints
framework
.
commit
|
commitdiff
|
tree
2018-10-11
M
.
E
ric I
r
rgang
Add g
m
xapi::Wor
k
flow
.
commit
|
commitdiff
|
tree
2018-10-11
M
.
E
ric Irrgang
Add gmxapi::
S
e
s
sio
n
.
commit
|
commitdiff
|
tree
2018-10-10
M
.
E
r
ic Irrgan
g
gmxapi ex
p
ects
posi
t
ion
i
ndepe
n
den
t
code
.
commit
|
commitdiff
|
tree
2018-10-05
M
.
Er
i
c
Irr
g
an
g
Add
g
mxapi::Sy
s
tem
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eric Irrg
a
n
g
Add gmx
a
pi::Cont
e
xt
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eric
Irrgang
Combin
e
priv
a
t
e
sections o
f
Mdrunner d
e
f
inition
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eric
Ir
r
gang
M
o
ve mdrun ma
i
nFunc
t
ion t
o
client code
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eri
c
Irrgang
Add
t
e
s
t
data for gmxapi
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
E
ric Irrgang
Add gmxapi
e
xcep
t
i
ons
.
commit
|
commitdiff
|
tree
2018-10-02
M
.
Eric Irr
g
ang
Add gmx
a
pi::Status
.
commit
|
commitdiff
|
tree
2018-09-25
M
.
Eric Irrgang
Allow explicit
r
e
s
et of s
i
mulation st
o
p con
d
ition
.
commit
|
commitdiff
|
tree
2018-09-24
M
.
Eric Irrgang
Fix g
m
xapi::V
e
rsion test regression
.
commit
|
commitdiff
|
tree
2018-09-23
M
.
Eric Irrga
n
g
Add gmxapi::MDMod
u
le
.
commit
|
commitdiff
|
tree
2018-09-19
M
.
Eric
Irrgang
Change names of gmxapi
:
:
Version
functio
n
s
.
commit
|
commitdiff
|
tree
2018-09-17
M
.
E
r
ic I
r
rga
n
g
Framewo
r
k in which to build gmxapi
.
commit
|
commitdiff
|
tree
2018-09-14
M
.
Eric Irrga
n
g
Rearrange mdru
n
/runner
.
h
commit
|
commitdiff
|
tree
2018-09-12
M
.
Eric Ir
r
gang
Simplify a
d
d
_suffix
_
to_output_n
a
m
e
s()
commit
|
commitdiff
|
tree
2018-09-10
M
.
Eri
c
Irrgang
R
emove cons
t
from poin
t
ers in t_filenm
.
commit
|
commitdiff
|
tree
2018-09-05
M
.
Eric Irrgang
Adjust loader
p
ath res
o
lutio
n
on
M
ac OS X
.
commit
|
commitdiff
|
tree
2018-08-29
M
.
Eric
I
rrgang
Allow exten
s
i
b
l
e MDMo
d
ules
and forceProviders
.
commit
|
commitdiff
|
tree
2018-08-08
M
.
Eric
I
r
r
g
ang
E
nab
l
e ccach
e
compiler wr
a
p
per when available
.
commit
|
commitdiff
|
tree
2018-08-07
M
.
Eric Irr
g
ang
Add some de
v
eloper
help to
D
evelo
p
er Guide
.
commit
|
commitdiff
|
tree
2018-08-01
M
.
Eric Irrgang
Rem
o
ve extraneous gi
t
ignore
line
.
commit
|
commitdiff
|
tree
2017-09-02
M
.
Eric Irrg
a
ng
Remo
v
e
macro t
h
at confuses some
debugger
s
commit
|
commitdiff
|
tree
2017-09-02
M
.
Eric I
r
rgang
make
a bo
x
parameter const
commit
|
commitdiff
|
tree
2017-08-31
M
.
E
r
ic Ir
r
gan
g
Ad
d
mor
e
g
it ignor
e
s
commit
|
commitdiff
|
tree
2017-08-30
M
.
Eric Irrgang
normalize some C
heade
r
i
n
cludes
commit
|
commitdiff
|
tree
2017-08-30
M
.
Eric
I
rrg
a
ng
small prec
a
utio
n
in ca
s
e
*
ar
g
c == 0
commit
|
commitdiff
|
tree
2017-08-30
M
.
Eric
I
rrgang
Declare
a
n
inp
u
t parameter c
o
nst
commit
|
commitdiff
|
tree
2017-07-27
M
.
E
r
ic Irrgang
Provide STL
mak
e
_unique te
m
plate function
.
commit
|
commitdiff
|
tree
2017-06-30
M
.
Eric
I
r
rga
n
g
Mark unmodified
i
nput p
a
ramete
r
as const
.
commit
|
commitdiff
|
tree
2017-06-29
M
.
Eric
I
r
rg
a
n
g
Mark u
n
modifi
e
d input parameter c
o
nst
commit
|
commitdiff
|
tree
2017-04-22
M
.
Eric I
r
rgang
ig
n
o
r
e
OS
X
Fin
d
er
metadata
commit
|
commitdiff
|
tree
2017-04-22
M
.
Eric Irrgang
sort ignored file extensions
commit
|
commitdiff
|
tree
2017-04-22
M
.
Eri
c
I
r
rga
n
g
i
g
nore g++ precompiler hea
d
e
r
output
commit
|
commitdiff
|
tree
2017-03-17
M
.
Er
i
c Irrgang
Add
an extra verb
o
s
e t
a
rget
for docs
commit
|
commitdiff
|
tree
2016-12-15
M
.
Eric Irrgan
g
Fix
s
yntax
in cm
a
ke st
a
tu
s
message
commit
|
commitdiff
|
tree