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
Update instructions in containers.rst
2019-12-18
M
.
Eric Ir
r
gang
Update r
e
fe
r
ence to
un
c
rustif
y
and clang-f
o
r
mat
.
commit
|
commitdiff
|
tree
2019-12-17
M
.
E
ric Irrgang
Be m
o
re sp
e
cific with clang-format s
u
ggestio
n
s
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
Er
i
c I
r
rgang
g
m
xapi landing
p
age
update
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
E
ri
c
Irrga
n
g
gmxapi d
o
cum
e
ntation
readability improvements
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
Eric Irrgang
g
mxapi documentation
f
ormatt
i
n
g
impr
o
vem
e
nts
.
commit
|
commitdiff
|
tree
2019-12-07
M
.
Eric Irrgang
Finalize g
m
xapi 0
.
1
commit
|
commitdiff
|
tree
2019-12-06
M
.
Eric I
r
rgang
Add notes on MPI with
g
mxapi Pyth
o
n package
.
commit
|
commitdiff
|
tree
2019-12-06
M
.
Eric Irrgang
gmx
a
pi Pytho
n
package
u
sage prose
.
commit
|
commitdiff
|
tree
2019-12-06
M
.
Eri
c
I
r
rgang
Improv
e
pyt
e
s
t fixtures fo
r
directory management
.
commit
|
commitdiff
|
tree
2019-11-27
M
.
Eric Irrga
n
g
Add
g
m
xapi_
e
xtension tests t
o
'tests'
target
.
commit
|
commitdiff
|
tree
2019-11-20
M
.
Eric Irrga
n
g
Remo
v
e st
u
b
c
ont
e
nt fr
o
m gmxapi
do
c
s
.
commit
|
commitdiff
|
tree
2019-11-17
M
.
Eric Irrgang
Remove extraneous file
.
commit
|
commitdiff
|
tree
2019-11-17
M
.
E
r
ic I
r
rgang
A
d
d transitional links for online gmxapi Pyth
o
n package
.
.
.
commit
|
commitdiff
|
tree
2019-11-17
M
.
Er
i
c
I
r
rgang
Improve gmxapi Dockerfiles
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Eric Irrgang
Achieve gmxapi fr
1
5
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Eric
Irrgang
Updates t
o
gmxapi FR15
a
cceptance
t
e
st
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Er
i
c
I
r
r
g
ang
Update not
e
s and
t
e
s
ts
r
e
garding gmxapi accep
t
a
n
ce
.
.
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Eric Irrgang
Achieve
g
m
x
a
p
i fr15
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Er
i
c
Irr
g
ang
Upd
a
te
s
to gmx
a
pi FR15 accep
t
a
n
ce test
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Eri
c
Irrgang
Update not
e
s and tests
r
e
g
arding
g
mxapi acceptance
.
.
.
commit
|
commitdiff
|
tree
2019-11-08
M
.
Eric
Irrgang
F
i
x
b
ug intr
o
duced
by cla
n
g-format
r
ef
o
rm
a
t
.
commit
|
commitdiff
|
tree
2019-11-08
M
.
Eric Irrgang
Fix bug intr
o
duc
e
d
by cla
n
g-format reformat
.
commit
|
commitdiff
|
tree
2019-11-05
M
.
Eric Irrgang
Update googletest
l
ocation in CO
P
YI
N
G
.
commit
|
commitdiff
|
tree
2019-11-04
M
.
Eric Irrgang
Update
gmxapi Python do
c
ument
a
tion
ins
t
ructi
o
n
s
.
commit
|
commitdiff
|
tree
2019-11-03
M
.
Eric Irrgang
Upd
a
te Sphinx l
i
nk
.
commit
|
commitdiff
|
tree
2019-11-03
M
.
E
ric Ir
r
g
a
ng
F
ix t
y
pos
.
commit
|
commitdiff
|
tree
2019-11-01
M
.
Er
i
c I
r
rgang
Fix
d
o
c
umentatio
n
ty
p
o
.
commit
|
commitdiff
|
tree
2019-11-01
M
.
Er
i
c Irrga
n
g
Nor
m
alize
samp
l
e_
r
estraint
t
ar
g
et
n
ame
s
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric Irrgang
Al
l
ow validation of the g
e
ne
r
at
e
d
CMak
e
tool
c
hain fil
e
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
E
r
i
c Irrgang
Imp
r
ove unifor
m
ity of OS X CMa
k
e configuration
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Er
i
c Irrg
a
ng
Rest
o
re C
M
ake
c
o
nvenience target
s
for
s
ample_
r
estraint
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric Ir
r
ga
n
g
Deduplicate gmxap
i
documentation
.
commit
|
commitdiff
|
tree
2019-10-29
M
.
Eric Irrg
a
ng
D
isabl
e
its
t
ests when sample_restraint is not
t
he
.
.
.
commit
|
commitdiff
|
tree
2019-10-29
M
.
E
r
ic Irrg
a
ng
Decrease the ma
x
imum allowed Python versi
o
n for g
m
xapi
.
commit
|
commitdiff
|
tree
2019-10-28
M
.
Eric Irrga
n
g
Update bundl
e
d pybind
.
commit
|
commitdiff
|
tree
2019-10-27
M
.
E
ric
Irrgang
Fix C
M
ake me
s
sage
typo
.
commit
|
commitdiff
|
tree
2019-10-25
M
.
E
ric Irrgang
Improve gmxapi mdrun test
.
commit
|
commitdiff
|
tree
2019-10-23
M
.
Eric Irrgang
Suppress some o
u
tp
u
t
w
h
en sample_res
t
raint is built
.
.
.
commit
|
commitdiff
|
tree
2019-10-21
M
.
Eric Irrgang
A
d
d tr
a
j
e
c
tory output to mdrun operation
.
commit
|
commitdiff
|
tree
2019-10-16
M
.
E
ric Irrgang
M
inor
ti
d
ying to
mdrun
.
py
commit
|
commitdiff
|
tree
2019-10-16
M
.
Eric Irrgang
Minor
clean-up
to gmxapi package
.
commit
|
commitdiff
|
tree
2019-10-16
M
.
Eric
I
rrga
n
g
Update gmxapi
.
version mo
d
ule
.
commit
|
commitdiff
|
tree
2019-10-15
M
.
Er
i
c Irrgang
Fix logic e
r
ro
r
in
S
taticSourceMana
g
er intializatio
n
.
commit
|
commitdiff
|
tree
2019-10-15
M
.
Eric Irrga
n
g
Add no
t
e about libpython requ
i
rement to gmxapi install
.
.
.
commit
|
commitdiff
|
tree
2019-10-15
M
.
E
ri
c
Irrgang
Add gene
r
ic check for
gmxapi support library to Python
.
.
.
commit
|
commitdiff
|
tree
2019-10-14
M
.
Eric Irrgang
F
ix logic error in gmxapi
.
version
.
api_is_at_
l
e
ast(
)
.
commit
|
commitdiff
|
tree
2019-10-13
M
.
Eric Irrgang
Update sample_
r
estraint do
c
umentation entry points
.
commit
|
commitdiff
|
tree
2019-10-13
M
.
Eric Ir
r
gang
Test float and in
t
gmxapi parameter
upd
a
tes
.
commit
|
commitdiff
|
tree
2019-10-13
M
.
Eric I
r
rgang
Usability
u
pdat
e
s for g
m
x
a
pi/docs Docke
r
im
a
ge
.
commit
|
commitdiff
|
tree
2019-10-12
M
.
Eric Irrgang
Improve parameter typing f
o
r gm
x
api
simul
a
ti
o
n
paramete
r
.
.
.
commit
|
commitdiff
|
tree
2019-10-08
M
.
E
ric Irrgang
Upd
a
t
e handling o
f
CMak
e
p
o
licy 68
.
.
commit
|
commitdiff
|
tree
2019-10-07
M
.
E
r
i
c Irrgang
Upda
t
e rpat
h
co
m
ments in src/api
/
cpp
commit
|
commitdiff
|
tree
2019-10-03
M
.
Eric
I
r
r
gang
Bui
l
d gmxapi
d
o
c
u
mentation
i
n mai
n
GROMACS documentatio
n
.
commit
|
commitdiff
|
tree
2019-09-16
M
.
Er
i
c Irrgang
Add gmxapi releas
e
not
e
s
.
commit
|
commitdiff
|
tree
2019-09-15
M
.
Eric
I
rrga
n
g
Imp
o
rt g
m
xapi docs
to main GROMACS docs
d
i
rectory
.
commit
|
commitdiff
|
tree
2019-09-13
M
.
E
ric Ir
r
gang
Norm
a
lize
u
s
a
g
e of GM
X
TOOLC
H
AINDIR in gmxapi setup
.
py
commit
|
commitdiff
|
tree
2019-09-13
M
.
Eric Irrgang
Do not use gromacs-toolchain
i
n darwin gmxapi builds
.
commit
|
commitdiff
|
tree
2019-09-13
M
.
Eric Irrgang
Update gmxapi
setup
.
py
commit
|
commitdiff
|
tree
2019-09-11
M
.
Eric Irrga
n
g
Use G
R
OMACS CMake toolchain file
f
or
g
mxapi Pytho
n
.
.
.
commit
|
commitdiff
|
tree
2019-09-11
M
.
Eric Irrg
a
n
g
Add gmxapi
.
modify_input opera
t
ion
.
commit
|
commitdiff
|
tree
2019-09-11
M
.
Er
i
c Irrgang
Pr
o
vide a g
m
xapi
.
read_t
p
r op
e
ration
.
commit
|
commitdiff
|
tree
2019-09-11
M
.
E
r
ic Irrgang
Update gmxapi
.
simul
a
t
i
on
.
context de
t
ail
s
.
commit
|
commitdiff
|
tree
2019-09-11
M
.
Eric
I
rrgang
Allow
gm
x
api
.
mdrun to properly di
s
p
atch simulation
.
.
.
commit
|
commitdiff
|
tree
2019-09-11
M
.
Eric Irrgang
U
pdate gmxap
i
Pyt
h
on pa
c
kage
infr
a
structure for new
.
.
.
commit
|
commitdiff
|
tree
2019-09-11
M
.
E
r
i
c Irrgang
Norma
l
ize some t
e
sting r
e
sou
r
ces f
o
r the Pytho
n
packages
.
commit
|
commitdiff
|
tree
2019-09-10
M
.
Eric Irrgang
Fix p
a
r
amet
e
r ke
y
look-up
in gmxapi
TPR rea
d
er
.
commit
|
commitdiff
|
tree
2019-09-10
M
.
Eric Irrgang
Make gmxcl
i
pyte
s
t fixtu
r
e more
r
obu
s
t
.
commit
|
commitdiff
|
tree
2019-09-03
M
.
Eric
Irrgang
Python
wrapping c
o
d
e for gmxap
i
mdrun
b
inding
s
.
commit
|
commitdiff
|
tree
2019-08-30
M
.
E
r
i
c Irrgang
I
m
port base code
f
or Python-driven sim
u
lation from
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
M
.
E
ric
Irrgang
Ad
d
sa
m
ple_restraint Python
tests to `
c
heck`
t
a
r
get
.
commit
|
commitdiff
|
tree
2019-08-27
M
.
Eric Irrgang
R
e
mo
v
e unused fo
r
ward d
e
clarations
.
commit
|
commitdiff
|
tree
2019-08-26
M
.
Eric Irrga
n
g
Rearrange
exposure of gmxapicompat sim
u
lat
i
on
i
npu
t
.
.
.
commit
|
commitdiff
|
tree
2019-08-26
M
.
Eric Ir
r
gang
Move gmx
a
pico
m
pat TPR too
l
s to l
i
b
gmxapi
.
commit
|
commitdiff
|
tree
2019-08-26
M
.
Er
i
c Irr
g
ang
Reduce artificial
h
e
a
d
er dependenci
e
s in res
t
ra
i
nt
.
.
.
commit
|
commitdiff
|
tree
2019-08-22
M
.
Eric Irrgang
C++ code and P
y
th
o
n bindi
n
g
s for TPR parame
t
er read
.
.
.
commit
|
commitdiff
|
tree
2019-08-21
M
.
Eric Irrgang
Enable GMXAPI by
d
e
f
au
l
t
.
commit
|
commitdiff
|
tree
2019-08-19
M
.
E
r
ic Irrgang
Clean up
g
mxap
i
document
a
tion
build
.
commit
|
commitdiff
|
tree
2019-08-19
M
.
Eric Ir
r
gang
A
d
d
s
ubgraph and while
_
l
o
op operations
.
commit
|
commitdiff
|
tree
2019-08-14
M
.
Eric Irrgang
Fix
logic
error i
n
p
y
thon_packaging/s
r
c/CMakeLists
.
txt
commit
|
commitdiff
|
tree
2019-08-14
M
.
Eric Irrgang
M
inor optimiza
t
ion to `pip inst
a
ll` in gm
x
ap
i
CI build
.
commit
|
commitdiff
|
tree
2019-08-14
M
.
Eric
Irrgang
Add initial
.
clang-format f
i
le
.
commit
|
commitdiff
|
tree
2019-08-13
M
.
Eric Irrgang
Improve sample_restraint proj
e
ct
i
ntegration
.
commit
|
commitdiff
|
tree
2019-08-13
M
.
Eric Irrgan
g
D
on't i
n
stall googl
e
test
.
commit
|
commitdiff
|
tree
2019-08-13
M
.
Eric Irrgang
Map gmxapi C++ except
i
ons to Python
e
xceptions
.
commit
|
commitdiff
|
tree
2019-08-12
M
.
Eric
Irrg
a
ng
Introduce C
o
ntext requireme
n
t
.
commit
|
commitdiff
|
tree
2019-08-12
M
.
Eric Irrgan
g
S
e
parate out some abstract base
cl
a
s
s
es
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric Irrgang
Ad
d
gmxap
i
_pyt
e
st cus
t
o
m
ta
r
get to
CMake `check` target
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric Irrgang
Allow gmxapi Pyth
o
n package tests to b
e
run
fr
o
m GRO
M
AC
S
.
.
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
E
ric
I
rrgang
Let base GROMACS docker im
a
ge be a little more useful
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric Ir
r
gang
Reenabl
e
gte
s
t_ma
i
n t
a
rget
.
commit
|
commitdiff
|
tree
2019-08-07
M
.
Eric
I
r
rgang
U
se
g
mock and gtest ta
r
gets fr
o
m
goo
g
letest-
r
elease
.
.
.
commit
|
commitdiff
|
tree
2019-08-06
M
.
E
ric Irrgang
Se
p
arate out Operat
i
onDetailsBas
e
.
commit
|
commitdiff
|
tree
2019-08-06
M
.
E
r
i
c Irrgang
C
o
nv
e
rt test infrastructure
t
arge
t
s
to static library
.
.
.
commit
|
commitdiff
|
tree
2019-08-06
M
.
E
r
ic Irrgang
Res
o
lve a co
m
piler warning for the
g
mxapi Pyt
h
on p
a
ckag
e
.
commit
|
commitdiff
|
tree
2019-08-06
M
.
Eric Irrgang
Add libgro
m
a
c
s
dep
e
ndency to gpu_utilstest
_
cuda target
.
commit
|
commitdiff
|
tree
2019-08-05
M
.
E
ric
I
r
r
ga
n
g
Separate
out OperationDirecto
r
.
commit
|
commitdiff
|
tree
2019-08-02
M
.
Eric Irrgang
R
e
a
rchit
e
ct gmxa
p
i
.
operati
o
n
commit
|
commitdiff
|
tree
2019-08-02
M
.
E
r
i
c
Irrgang
R
e
d
uce confl
i
cts w
i
th ex
t
ernal googletest files
.
commit
|
commitdiff
|
tree
2019-07-24
M
.
Eric
I
r
rgan
g
Remove
o
n
e of the examples fr
o
m sa
m
ple_restraint
.
commit
|
commitdiff
|
tree
2019-07-24
M
.
Eric Irrgan
g
Begin ne
w
sample_restra
i
n
t
development
.
commit
|
commitdiff
|
tree
next