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
Stop testing that hwloc cache-size detection works properly
2019-11-11
M
.
E
r
ic Irrgang
A
chieve
g
mxapi fr15
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Eri
c
Irrg
a
ng
Update
s
to g
m
xapi FR15 accept
a
nce test
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
E
r
ic Irrgang
Update notes
a
nd tests regar
d
ing gmxapi acceptance
.
.
.
commit
|
commitdiff
|
tree
2019-11-08
M
.
E
ric
Irrg
a
ng
Fix
b
u
g
introdu
c
ed by clang-format r
e
forma
t
.
commit
|
commitdiff
|
tree
2019-11-05
M
.
Eric I
r
rgang
Update google
t
es
t
l
o
cati
o
n i
n
COPYING
.
commit
|
commitdiff
|
tree
2019-11-04
M
.
Eric Irrgang
U
p
da
t
e gmxa
p
i
P
ytho
n
documentation instructi
o
ns
.
commit
|
commitdiff
|
tree
2019-11-03
M
.
E
ric Irrgang
Update S
p
h
inx link
.
commit
|
commitdiff
|
tree
2019-11-03
M
.
Eric Irrg
a
ng
Fix typos
.
commit
|
commitdiff
|
tree
2019-11-01
M
.
Eri
c
Irrgang
Fix documentati
o
n typo
.
commit
|
commitdiff
|
tree
2019-11-01
M
.
Eric Irrga
n
g
No
r
m
a
lize sam
p
le_restraint
t
arget names
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric Irrgang
Al
l
o
w
validation of th
e
gener
a
ted CMak
e
tool
c
hain file
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
E
r
ic Irrgang
Improve uniformi
t
y o
f
OS X C
M
a
ke co
n
figura
t
ion
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric Irrgang
Restore C
M
ake convenience targets fo
r
sample_restraint
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eri
c
Irrgang
D
e
duplicate gmxapi documentation
.
commit
|
commitdiff
|
tree
2019-10-29
M
.
E
ric Irrgang
Disable
its
t
ests w
h
e
n
sample_restraint is not the
.
.
.
commit
|
commitdiff
|
tree
2019-10-29
M
.
E
ric Ir
r
g
a
ng
Decrease the
m
a
ximum
a
l
l
o
w
ed Pyth
o
n
version for gmxapi
.
commit
|
commitdiff
|
tree
2019-10-28
M
.
Eric
Irrga
n
g
Update bundled
p
ybind
.
commit
|
commitdiff
|
tree
2019-10-27
M
.
Eric Irrgang
Fix
CMake message typo
.
commit
|
commitdiff
|
tree
2019-10-25
M
.
Er
i
c Irrgang
I
m
prove gmxap
i
mdrun te
s
t
.
commit
|
commitdiff
|
tree
2019-10-23
M
.
Eric Ir
r
gang
S
u
ppress some o
u
tput
when sample_restrain
t
is b
u
i
l
t
.
.
.
commit
|
commitdiff
|
tree
2019-10-21
M
.
E
ric Irrg
a
ng
Add tra
j
ector
y
output to
md
r
un operation
.
commit
|
commitdiff
|
tree
2019-10-16
M
.
Er
i
c Ir
r
gang
Minor tidying
to mdrun
.
py
commit
|
commitdiff
|
tree
2019-10-16
M
.
Eri
c
Irrgang
Minor clean-up t
o
gmxapi pack
a
ge
.
commit
|
commitdiff
|
tree
2019-10-16
M
.
Eric
Irrgang
Update gmxapi
.
v
ersion mo
d
ul
e
.
commit
|
commitdiff
|
tree
2019-10-15
M
.
E
ric Irrgang
Fix log
i
c error i
n
StaticSourceManager
i
nti
a
l
i
z
a
tion
.
commit
|
commitdiff
|
tree
2019-10-15
M
.
Eric
Irrgang
Add note about libpython requirement
t
o gmxap
i
i
nstall
.
.
.
commit
|
commitdiff
|
tree
2019-10-15
M
.
Eric Irrgang
Add generic
check for gmxap
i
support library
to Python
.
.
.
commit
|
commitdiff
|
tree
2019-10-14
M
.
Er
i
c Irrgang
Fi
x
lo
g
i
c
er
r
or in gmxapi
.
version
.
api_is_at_least(
)
.
commit
|
commitdiff
|
tree
2019-10-13
M
.
Eric Irr
g
ang
Update sample_restr
a
i
nt docu
m
e
n
tation
e
ntry point
s
.
commit
|
commitdiff
|
tree
2019-10-13
M
.
Eric Irrgan
g
Test float and int gmxa
p
i parameter updates
.
commit
|
commitdiff
|
tree
2019-10-13
M
.
Eric I
r
rg
a
ng
Usabili
t
y up
d
ates for gmxa
p
i/doc
s
Docker image
.
commit
|
commitdiff
|
tree
2019-10-12
M
.
Eric Irrg
a
ng
Improv
e
parameter typing f
o
r gmxapi simulation par
a
me
t
er
.
.
.
commit
|
commitdiff
|
tree
2019-10-08
M
.
Eric
Irrgang
Upda
t
e handling of CMake p
o
l
ic
y
6
8
.
.
commit
|
commitdiff
|
tree
2019-10-07
M
.
Eric I
r
rgang
Update rpa
t
h comm
e
nts in src/api/cpp
commit
|
commitdiff
|
tree
2019-10-03
M
.
Eric Irrgang
Build gmxa
p
i documen
t
ation in main GROMACS
d
o
cumentation
.
commit
|
commitdiff
|
tree
2019-09-16
M
.
Eric Irrgang
Add
g
mxapi rele
a
se notes
.
commit
|
commitdiff
|
tree
2019-09-15
M
.
E
r
i
c
Irrg
a
ng
I
mp
o
rt
g
mxapi d
o
cs to ma
i
n GROMACS doc
s
dir
e
ctory
.
commit
|
commitdiff
|
tree
2019-09-13
M
.
Eric I
r
rgang
No
r
malize
us
a
ge of
GMXTOOLC
H
AINDIR i
n
gmxapi
setup
.
p
y
commit
|
commitdiff
|
tree
2019-09-13
M
.
Eric Irrgang
Do no
t
use gromacs-toolchain in dar
w
i
n
g
mxapi bu
i
lds
.
commit
|
commitdiff
|
tree
2019-09-13
M
.
Eric
I
r
rgan
g
Update gmxapi setup
.
py
commit
|
commitdiff
|
tree
2019-09-11
M
.
Eri
c
Irrgang
Us
e
GR
O
MACS CMake toolchain file
f
or gmx
a
pi P
y
thon
.
.
.
commit
|
commitdiff
|
tree
2019-09-11
M
.
E
r
ic I
r
rgang
Add gmxapi
.
modify
_
input operation
.
commit
|
commitdiff
|
tree
2019-09-11
M
.
Eric Irrga
n
g
Pr
o
vid
e
a gmx
a
pi
.
re
a
d
_
tpr operation
.
commit
|
commitdiff
|
tree
2019-09-11
M
.
E
ric
I
r
r
gang
Update gmx
a
pi
.
simula
t
ion
.
context detail
s
.
commit
|
commitdiff
|
tree
2019-09-11
M
.
Eric Irrg
a
ng
A
l
low gmxapi
.
md
r
un t
o
prop
e
rly dispa
t
ch si
m
ulati
o
n
.
.
.
commit
|
commitdiff
|
tree
2019-09-11
M
.
Eric I
r
rgang
Update gmxa
p
i
Python package infrastruc
t
ure for new
.
.
.
commit
|
commitdiff
|
tree
2019-09-11
M
.
Eric Irrgang
Normaliz
e
s
ome testing resourc
e
s for the Python
p
ackages
.
commit
|
commitdiff
|
tree
2019-09-10
M
.
Er
i
c
Irr
g
ang
Fi
x
parameter key look-u
p
in gmxapi TPR reader
.
commit
|
commitdiff
|
tree
2019-09-10
M
.
Eric Irrg
a
ng
Mak
e
gmxcli pytest fixture more robust
.
commit
|
commitdiff
|
tree
2019-09-03
M
.
Eric Ir
r
g
ang
Pyt
h
on wrapping code for gmxapi m
d
run b
i
n
d
ings
.
commit
|
commitdiff
|
tree
2019-08-30
M
.
Eric Ir
r
gang
Import base
c
ode for Python-driven si
m
ulation fro
m
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
M
.
Eric Irr
g
ang
Add
s
ample_res
t
raint Python tests to `check` target
.
commit
|
commitdiff
|
tree
2019-08-27
M
.
E
ric
I
rrg
a
ng
Remov
e
unused forwa
r
d dec
l
a
r
ations
.
commit
|
commitdiff
|
tree
2019-08-26
M
.
Eric Irrgang
Rea
r
r
ange e
x
posure of
g
mx
a
p
icompat si
m
ulation input
.
.
.
commit
|
commitdiff
|
tree
2019-08-26
M
.
Eri
c
Irrgang
M
ove gmxapic
o
m
pat TPR tools to libgmxa
p
i
.
commit
|
commitdiff
|
tree
2019-08-26
M
.
Eric I
r
r
g
ang
Reduce artificial header dependenc
i
es
i
n re
s
t
r
aint
.
.
.
commit
|
commitdiff
|
tree
2019-08-22
M
.
Eri
c
Irrgang
C++ code and Python bindings
for TPR pa
r
ameter read
.
.
.
commit
|
commitdiff
|
tree
2019-08-21
M
.
Eric Irrgang
Enable GMXAPI by de
f
a
u
l
t
.
commit
|
commitdiff
|
tree
2019-08-19
M
.
E
ric Irrgang
Clean up gmxa
p
i documen
t
ation build
.
commit
|
commitdiff
|
tree
2019-08-19
M
.
Eric
Irrgang
Add subgraph and while_l
o
op operat
i
o
ns
.
commit
|
commitdiff
|
tree
2019-08-14
M
.
Eric Irr
g
ang
Fix logic error in pyth
o
n_packaging/src/CMakeLists
.
txt
commit
|
commitdiff
|
tree
2019-08-14
M
.
Er
i
c Irrgang
Minor optimization
t
o
`
pip inst
a
ll` in gmxapi CI build
.
commit
|
commitdiff
|
tree
2019-08-14
M
.
Eric
I
rrg
a
ng
Add
initial
.
c
l
ang-
f
ormat
f
ile
.
commit
|
commitdiff
|
tree
2019-08-13
M
.
Eric Irrga
n
g
Improve samp
l
e_restraint pr
o
j
e
c
t
integration
.
commit
|
commitdiff
|
tree
2019-08-13
M
.
Eri
c
Irrgang
D
o
n't in
s
t
a
ll goo
g
letest
.
commit
|
commitdiff
|
tree
2019-08-13
M
.
Eric Irrgang
Map gmxapi C++
exce
p
tions to Python exceptions
.
commit
|
commitdiff
|
tree
2019-08-12
M
.
E
r
ic
I
rrgang
Introduce
Contex
t
re
q
uir
e
m
e
n
t
.
commit
|
commitdiff
|
tree
2019-08-12
M
.
Eric
I
rrgang
Sepa
r
ate out
some abstr
a
ct ba
s
e classes
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric Irrgang
Add gmx
a
p
i_pytest cu
s
tom target to CMake `check
`
target
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric
I
rrga
n
g
A
ll
o
w gmxap
i
Python pac
k
age tests
t
o be run
from GROMAC
S
.
.
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eri
c
Irrgang
L
et base GROMACS
docker image b
e
a
little
m
ore usefu
l
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric Irrg
a
ng
Reenable
g
test_main targe
t
.
commit
|
commitdiff
|
tree
2019-08-07
M
.
Eric Irrgang
Use gmock and g
t
e
st ta
r
g
e
ts
from googletest-rele
a
se
.
.
.
commit
|
commitdiff
|
tree
2019-08-06
M
.
Eric I
r
rgang
Sepa
r
ate out Ope
r
a
t
ionD
e
t
a
ilsBase
.
commit
|
commitdiff
|
tree
2019-08-06
M
.
E
r
ic Irrg
a
ng
Convert test infrastructure targets
to static library
.
.
.
commit
|
commitdiff
|
tree
2019-08-06
M
.
E
ric
I
r
rgang
Resolve a compiler
w
arning for th
e
gmxapi Python package
.
commit
|
commitdiff
|
tree
2019-08-06
M
.
Eric Irrgang
Ad
d
libgroma
c
s
depe
n
dency
to gpu_utils
t
es
t
_cuda ta
r
get
.
commit
|
commitdiff
|
tree
2019-08-05
M
.
Er
i
c Irrg
a
ng
Separate out
O
peratio
n
Dire
c
tor
.
commit
|
commitdiff
|
tree
2019-08-02
M
.
Eric I
r
rgang
Re
a
rchit
e
c
t gmxapi
.
op
e
rati
o
n
commit
|
commitdiff
|
tree
2019-08-02
M
.
Eric Irrgang
Reduce
c
onfli
c
ts
w
i
t
h externa
l
g
o
og
l
ete
s
t files
.
commit
|
commitdiff
|
tree
2019-07-24
M
.
Eri
c
Irr
g
ang
Remove on
e
of t
h
e exam
p
l
es from samp
l
e_restr
a
int
.
commit
|
commitdiff
|
tree
2019-07-24
M
.
Eric Irrga
n
g
Be
g
in n
e
w
s
ample_restrai
n
t develo
p
ment
.
commit
|
commitdiff
|
tree
2019-07-24
M
.
E
ric
Ir
r
g
ang
F
ix gmxapi notebook im
a
ge
a
nd sam
p
le_restraint
d
ocker
.
.
.
commit
|
commitdiff
|
tree
2019-07-24
M
.
Eric
Irrgang
Cl
a
rify use of
Pyt
h
on v
e
nv in gmxapi docker ima
g
es
.
commit
|
commitdiff
|
tree
2019-07-24
M
.
E
ric Irr
g
ang
Improve gmxapi do
c
ker te
s
ting
envi
r
onmen
t
.
commit
|
commitdiff
|
tree
2019-07-23
M
.
Eri
c
Irr
g
ang
Im
p
rove d
o
cs for gm
x
api Python en
v
i
r
onment prepara
t
i
o
n
.
commit
|
commitdiff
|
tree
2019-07-23
M
.
E
r
ic Irrgan
g
D
o
n
't
in
s
tall sample restra
i
nt pa
c
kage
b
y default
.
commit
|
commitdiff
|
tree
2019-07-18
M
.
E
r
ic I
r
r
gang
I
m
pro
v
e so
m
e documentation formatting and spelling
.
commit
|
commitdiff
|
tree
2019-07-18
M
.
Eric Irrgan
g
R
e
mo
v
e extraneous fil
e
.
commit
|
commitdiff
|
tree
2019-07-10
M
.
Er
i
c I
r
r
g
ang
gmxapi Python package documentation layo
u
t
.
commit
|
commitdiff
|
tree
2019-07-09
M
.
Eric Irr
g
ang
Incorporate sa
m
p
le_
r
estraint reposi
t
ory
.
commit
|
commitdiff
|
tree
2019-07-09
M
.
E
r
ic Irrgang
Be
g
i
n CMake front-e
n
d
for
P
ython packagi
n
g ma
c
hinery
.
commit
|
commitdiff
|
tree
2019-07-05
M
.
Eric
I
rrgang
P
y
tho
n
bindings for m
d
ru
n
.
commit
|
commitdiff
|
tree
2019-07-02
M
.
E
r
i
c
I
rrga
n
g
P
ython detection consolida
t
i
on
.
commit
|
commitdiff
|
tree
2019-07-02
M
.
Er
i
c Irrgang
R
e
arrange
some def
i
n
itions
.
commit
|
commitdiff
|
tree
2019-07-02
M
.
Eric
I
rrgang
Upda
t
e
gmxapi tes
t
fixtures
.
commit
|
commitdiff
|
tree
2019-07-01
M
.
Eric Irrgang
gmxapi Python packa
g
e doc
u
m
e
ntatio
n
infrastructure
.
commit
|
commitdiff
|
tree
2019-06-27
M
.
Eric Irr
g
ang
Add helpful
note abo
u
t gmxpai d
o
cker not
e
b
o
o
k
server
.
commit
|
commitdiff
|
tree
2019-06-24
M
.
Er
i
c Irrg
a
n
g
Add a docker laye
r
with a j
u
pyter n
o
te
b
ook server
.
commit
|
commitdiff
|
tree
2019-06-19
M
.
Er
i
c Irrgang
Updates
t
o gmxapi docke
r
entry po
i
nts
.
commit
|
commitdiff
|
tree
next