repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Updates to math/vec.h
2019-07-02
M
.
Eric Irrgang
Python
det
e
ction c
o
nsolidati
o
n
.
commit
|
commitdiff
|
tree
2019-07-02
M
.
Eric Irrgang
Rear
r
ange some definitions
.
commit
|
commitdiff
|
tree
2019-07-02
M
.
Eric
I
rrgang
Update gmxap
i
t
e
s
t
f
i
xtures
.
commit
|
commitdiff
|
tree
2019-07-01
M
.
Eric Irrgang
gmxapi
Python package documen
t
ation i
n
f
r
astruct
u
re
.
commit
|
commitdiff
|
tree
2019-06-27
M
.
E
r
i
c
I
rrgang
A
dd helpf
u
l
note about g
m
xp
a
i
d
ocker note
b
ook serv
e
r
.
commit
|
commitdiff
|
tree
2019-06-24
M
.
E
ric Irrgang
Add a docker layer
w
ith
a
jupyter notebook server
.
commit
|
commitdiff
|
tree
2019-06-19
M
.
Eric
I
rrgang
Updates
t
o
gmx
a
pi
do
c
ker
entry p
o
ints
.
commit
|
commitdiff
|
tree
2019-06-18
M
.
Eric Irrgang
Reduce do
c
k
e
r ima
g
e si
z
e for gmxapi C
I
.
commit
|
commitdiff
|
tree
2019-05-16
M
.
Eric I
r
rgang
Fix typos regard
i
ng GMX_PHY
S
ICAL_VALIDATION CMake variable
.
commit
|
commitdiff
|
tree
2019-05-09
M
.
Eric Irrgang
More
Py
t
hon t
e
s
t
ing infrastructure for gm
x
api
.
commit
|
commitdiff
|
tree
2019-05-09
M
.
Eric Ir
r
gang
Add
g
mxapi
.
_loggin
g
submodule
.
commit
|
commitdiff
|
tree
2019-05-09
M
.
Eric Irrgang
Updat
e
I/O handling
i
n gmxa
p
i
.
c
ommandline
.
commit
|
commitdiff
|
tree
2019-05-09
M
.
E
ric Irrgang
Expand
g
mxapi
.
o
peration tools to support the dat
a
f
l
ow
.
.
.
commit
|
commitdiff
|
tree
2019-05-09
M
.
Eric Irrgan
g
Fix formatting and typos
.
commit
|
commitdiff
|
tree
2019-05-09
M
.
Eric
Irrgang
Suppor
t
bas
i
c
c
ommand
l
ine w
r
apper in
g
m
x
api
commit
|
commitdiff
|
tree
2019-05-02
M
.
Eric Irrgang
Infrastruct
u
re updates for depend
e
nt chang
e
s
.
commit
|
commitdiff
|
tree
2019-04-10
M
.
E
r
i
c Irrgang
Add GROMAC
S
lib
r
ary de
p
enden
c
y
to gmxap
i
package
.
commit
|
commitdiff
|
tree
2019-04-10
M
.
Eric Irrgan
g
Use py
b
i
n
d11 to make
a
m
i
n
i
mal C++
Py
t
hon exten
s
io
n
.
commit
|
commitdiff
|
tree
2019-04-09
M
.
Eric I
r
rgang
Intro
d
uce gmxapi
opera
t
ions and
b
asic data mod
e
l
.
commit
|
commitdiff
|
tree
2019-04-09
M
.
Eric
I
r
rgang
gmxapi
2
0
19 Q1/Q2 project roadmap
.
commit
|
commitdiff
|
tree
2019-04-08
M
.
E
ric Irrgan
g
R
emove
s
tal
e
"TODO"
.
commit
|
commitdiff
|
tree
2019-03-29
M
.
Eric Irrgang
Plumbin
g
f
or gmxap
i
2
0
1
9
Q1/Q2
proje
c
t roadmap
.
commit
|
commitdiff
|
tree
2019-03-25
M
.
Eric Irr
g
ang
Remove uses of
std::iterator mix-in
.
commit
|
commitdiff
|
tree
2019-01-18
M
.
Eric Irrga
n
g
Remove
.
travis
.
yml Travis-CI config file
.
commit
|
commitdiff
|
tree
2018-12-19
M
.
Eric Irrgan
g
R
estrict n
u
mber of Op
e
nMP threa
d
s during testing
.
commit
|
commitdiff
|
tree
2018-11-20
M
.
Eri
c
Irrgang
Bump gmxapi
version
numb
e
r for
2020 deve
l
opment cycle
.
commit
|
commitdiff
|
tree
2018-11-16
M
.
Eri
c
Irrgang
Expand g
m
xapi te
s
t
ing to
includ
e
t
h
read-MPI
.
commit
|
commitdiff
|
tree
2018-11-16
M
.
Eric Irrgang
Convert unhelpful assertion to bette
r
d
ocumentat
i
o
n
.
commit
|
commitdiff
|
tree
2018-11-16
M
.
Eric Irrg
a
ng
R
e
mo
v
e extrane
o
us
C
M
a
ke config
.
commit
|
commitdiff
|
tree
2018-11-15
M
.
Er
i
c
I
rrga
n
g
Not
e
GMX_E
N
A
B
LE_C
C
ACHE in b
u
ild syste
m
docs
.
commit
|
commitdiff
|
tree
2018-11-14
M
.
Eric Irrgang
Note GMXAP
I
CMake
va
r
iab
l
es and build targets
.
commit
|
commitdiff
|
tree
2018-11-01
M
.
Eric
Irr
g
ang
F
ully def
i
ne
s
ymbols in
restraintp
o
tential
.
h
commit
|
commitdiff
|
tree
2018-11-01
M
.
Eric Irrgang
Ad
d
missing blame f
o
r
r
es
t
raint mo
d
ule files
.
commit
|
commitdiff
|
tree
2018-10-19
M
.
Eric
Irrgang
D
ocumentation
b
ug
in gmxapi/context
.
h
commit
|
commitdiff
|
tree
2018-10-15
M
.
E
r
ic
I
rrgang
Rel
e
as
e
n
otes for restra
i
nt
mo
d
ule and gmxapi
.
commit
|
commitdiff
|
tree
2018-10-15
M
.
E
r
ic Irrgang
I
gnore py
e
nv config fi
l
e
.
commit
|
commitdiff
|
tree
2018-10-15
M
.
Eric Irrgang
P
r
eparation for de
-
duplicating m
d
run
s
etup
commit
|
commitdiff
|
tree
2018-10-14
M
.
E
r
ic Irr
g
ang
Add some "t
o
d
o
"
s
for M
D
M
o
dules
and Impl
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
E
r
ic
I
rrgang
Res
o
lve som
e
linter warnings
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric Irrgang
Tes
t
signaling fa
c
i
l
ity through session resourc
e
s
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric Irrgang
Clean up
gmxapi
t
estsuppor
t
output
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric Irrgang
gmxapi::UsageErr
o
r
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric Irrgang
Allow
API acce
s
s to sim
u
lation sign
a
ls
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Eric Irrgang
A
d
d gmxapi
s
e
s
s
i
on resour
c
es
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Eric Irrgang
Enable restr
a
ints facil
i
ties
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Eric Irrgang
Ad
d
API
for
a
dding M
D
M
odules / Re
s
traints
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Er
i
c
I
rrgang
Initialize force vec
t
o
r
in PotentialPointData constructor
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Er
i
c I
r
rgang
Add restraint
s
framew
o
rk
.
commit
|
commitdiff
|
tree
2018-10-11
M
.
Eric Irrg
a
ng
Ad
d
gmxapi::Workfl
o
w
.
commit
|
commitdiff
|
tree
2018-10-11
M
.
Er
i
c I
r
rgang
Add gmxapi:
:
Session
.
commit
|
commitdiff
|
tree
2018-10-10
M
.
Eric Irrga
n
g
gmxap
i
expects position ind
e
p
e
ndent c
o
de
.
commit
|
commitdiff
|
tree
2018-10-05
M
.
Eric
Irrgang
Add gmxapi::Syst
e
m
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eri
c
Irrg
a
ng
Add gmxapi::Context
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eric Irrgang
Combine private sections of Mdrunn
e
r defini
t
ion
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eri
c
Irrgang
M
ove mdr
u
n ma
i
n
Function
t
o cl
i
ent code
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eric
I
r
r
g
ang
A
dd test data for g
m
xapi
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eric I
r
rgang
Add gmxapi exceptio
n
s
.
commit
|
commitdiff
|
tree
2018-10-02
M
.
Eric Irrga
n
g
Add
g
mxapi::Status
.
commit
|
commitdiff
|
tree
2018-09-25
M
.
Eric Irrgang
Allow explicit reset of si
m
ulati
o
n stop cond
i
tion
.
commit
|
commitdiff
|
tree
2018-09-24
M
.
Eric Irrga
n
g
Fix gmxapi::Version test regre
s
sio
n
.
commit
|
commitdiff
|
tree
2018-09-23
M
.
Eric I
r
rg
a
ng
Add gmxapi::MDModule
.
commit
|
commitdiff
|
tree
2018-09-19
M
.
Eric
Irrgang
Change names of g
m
x
a
pi::Version functions
.
commit
|
commitdiff
|
tree
2018-09-17
M
.
Eric Irrga
n
g
F
r
ame
w
ork in
w
hich to build g
m
xap
i
.
commit
|
commitdiff
|
tree
2018-09-14
M
.
Eric Irrgang
Rea
r
range mdrun/runner
.
h
commit
|
commitdiff
|
tree
2018-09-12
M
.
Eric Ir
r
ga
n
g
Simplify add_suffix_to_
o
ut
p
u
t
_
names
(
)
commit
|
commitdiff
|
tree
2018-09-10
M
.
Eric Irrg
a
ng
Remov
e
co
n
st from
p
oin
t
ers in t
_
fi
l
enm
.
commit
|
commitdiff
|
tree
2018-09-05
M
.
Eri
c
Irrgang
Adj
u
st lo
a
der
p
ath
resolution o
n
Mac OS X
.
commit
|
commitdiff
|
tree
2018-08-29
M
.
E
r
i
c Irrgang
Al
l
ow extensible
MD
M
odu
l
es and
forceProvi
d
ers
.
commit
|
commitdiff
|
tree
2018-08-08
M
.
Eric
I
r
r
g
ang
E
nabl
e
ccache compiler w
r
apper when a
v
a
i
lable
.
commit
|
commitdiff
|
tree
2018-08-07
M
.
E
r
i
c
I
r
rgang
Ad
d
som
e
de
v
e
loper
help to
Develop
e
r G
u
ide
.
commit
|
commitdiff
|
tree
2018-08-01
M
.
Eri
c
Ir
r
gang
Remove
e
x
trane
o
us
g
i
tignore
line
.
commit
|
commitdiff
|
tree
2017-09-02
M
.
Eric Irrgang
Remove macro th
a
t confuses s
o
me
d
ebug
g
ers
commit
|
commitdiff
|
tree
2017-09-02
M
.
Eric I
r
r
gan
g
make a
b
ox
parame
t
er
c
o
ns
t
commit
|
commitdiff
|
tree
2017-08-31
M
.
Eric Irrgang
Add more git ignore
s
commit
|
commitdiff
|
tree
2017-08-30
M
.
Eri
c
Irrgang
norma
l
ize some C head
e
r incl
u
des
commit
|
commitdiff
|
tree
2017-08-30
M
.
Eric Irrgang
small p
r
ecau
t
ion
in c
a
s
e
*ar
g
c
=
=
0
commit
|
commitdiff
|
tree
2017-08-30
M
.
Eric Irrg
a
ng
D
eclar
e
an input paramet
e
r const
commit
|
commitdiff
|
tree
2017-07-27
M
.
Eric Irrga
n
g
Provide STL make_unique
t
e
m
plat
e
function
.
commit
|
commitdiff
|
tree
2017-06-30
M
.
Eric Irrgang
Mark
unmodified input parameter as const
.
commit
|
commitdiff
|
tree
2017-06-29
M
.
Eric Irrgang
Mark unmodified input parame
t
er const
commit
|
commitdiff
|
tree
2017-04-22
M
.
Eric I
r
r
gang
i
g
nore OS X F
i
nder metadata
commit
|
commitdiff
|
tree
2017-04-22
M
.
E
ric Irrgang
s
ort
i
gnored file
extensio
n
s
commit
|
commitdiff
|
tree
2017-04-22
M
.
Eric Irrgang
ign
o
re g
+
+ preco
m
piler header output
commit
|
commitdiff
|
tree
2017-03-17
M
.
Eric Irrgan
g
Add an
extra verbose target for docs
commit
|
commitdiff
|
tree
2016-12-15
M
.
Eric Irrgang
Fix syntax in cmake status m
e
ssage
commit
|
commitdiff
|
tree