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Simplify GitLab CI Dockerfiles.
2020-02-21
M
.
Eric Irrg
a
ng
Simplify GitL
a
b
C
I
D
o
c
k
erfiles
.
commit
|
commitdiff
|
tree
2020-01-03
M
.
Eric I
r
rgang
Remove transiti
o
nal lin
k
s for on
l
ine gmxapi Python
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
M
.
Eric I
r
rgang
Resolve CMake ambigu
i
ties
f
or gmxapi Python package
.
.
.
commit
|
commitdiff
|
tree
2019-12-27
M
.
E
r
ic Irr
g
ang
U
p
date intersphinx c
o
nfiguration
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Eric
I
rrgang
Set S
p
hinx default role
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Eric Irr
g
ang
Fix
e
xternal web
l
ink
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Eric Irrga
n
g
Clea
n
up Sp
h
inx interpreted text in t
h
e
default role
.
commit
|
commitdiff
|
tree
2019-12-19
M
.
Eric
I
rrgang
Ad
d
iss
u
e trackin
g
fo
r
depre
c
ations
.
commit
|
commitdiff
|
tree
2019-12-18
M
.
Eri
c
Irrgang
Up
d
ate refe
r
ence to un
c
rustify a
n
d clang-
f
o
r
mat
.
commit
|
commitdiff
|
tree
2019-12-17
M
.
Eric Ir
r
gang
Be m
o
r
e
s
pecif
i
c
w
ith clang-fo
r
mat s
u
ggest
i
o
n
s
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
E
ric Irrg
a
ng
gm
x
a
p
i
l
anding pag
e
update
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
Eric
Irrgang
gmxap
i
doc
u
men
t
ati
o
n re
a
da
b
ility improvements
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
Eric Irrg
a
ng
g
mxapi d
o
cum
e
ntation format
t
ing imp
r
ovemen
t
s
.
commit
|
commitdiff
|
tree
2019-12-07
M
.
Eric Irr
g
ang
Finalize gm
x
api
0
.
1
commit
|
commitdiff
|
tree
2019-12-06
M
.
Eric Irrgang
Add notes on MPI
wi
t
h gmxapi Python
p
ack
a
ge
.
commit
|
commitdiff
|
tree
2019-12-06
M
.
Eric I
r
rgang
g
mxap
i
Pytho
n
package
u
sage p
r
ose
.
commit
|
commitdiff
|
tree
2019-12-06
M
.
Eric Irr
g
ang
Improve pytest fix
t
u
r
e
s
for direct
o
ry ma
n
a
g
ement
.
commit
|
commitdiff
|
tree
2019-11-27
M
.
Eric Irrgan
g
Add gmxa
p
i_extension tests
t
o 'tests' targe
t
.
commit
|
commitdiff
|
tree
2019-11-20
M
.
Eric Irrgang
Remove stub conte
n
t from gmxapi docs
.
commit
|
commitdiff
|
tree
2019-11-17
M
.
Eric Irrgang
Remove extraneou
s
file
.
commit
|
commitdiff
|
tree
2019-11-17
M
.
Eric Irrgang
A
d
d transitional lin
k
s for onlin
e
gm
x
api Python package
.
.
.
commit
|
commitdiff
|
tree
2019-11-17
M
.
Eric Irrg
a
ng
I
mprove gm
x
api Docke
r
files
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Eri
c
I
r
rgang
Achieve gmxa
p
i fr15
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Eric I
r
rgang
Updates to
gmxapi FR15
acceptance t
e
st
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Eric Irrgang
Update
n
otes and
tests
r
egarding
g
mxapi ac
c
eptan
c
e
.
.
.
commit
|
commitdiff
|
tree
2019-11-08
M
.
Eric Irrgang
F
i
x bug introd
u
ced by clang-fo
r
mat refo
r
mat
.
commit
|
commitdiff
|
tree
2019-11-05
M
.
Eri
c
Irrgan
g
Update googletest location in COPYING
.
commit
|
commitdiff
|
tree
2019-11-04
M
.
Eric
I
rr
g
ang
Up
d
ate gmxapi
Pyt
h
on
d
ocumentation i
n
structi
o
ns
.
commit
|
commitdiff
|
tree
2019-11-03
M
.
E
ric Irrgan
g
Upd
a
t
e
Sphinx link
.
commit
|
commitdiff
|
tree
2019-11-03
M
.
Eric Irrgang
F
i
x typos
.
commit
|
commitdiff
|
tree
2019-11-01
M
.
Eri
c
Ir
r
gang
Fix d
o
cument
a
tion typo
.
commit
|
commitdiff
|
tree
2019-11-01
M
.
Eric Irrgang
Normalize sample_restraint targe
t
n
a
m
e
s
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric I
r
rgang
Allow va
l
idation of the generated CMa
k
e
toolchain fi
l
e
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
E
r
ic Irrgang
Improve unifor
m
ity of OS X C
M
a
ke configuration
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Er
i
c Ir
r
ga
n
g
Restore C
M
ake conveni
e
nce targets for sampl
e
_restra
i
nt
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eri
c
Irrga
n
g
Dedupl
i
cate
g
m
x
api
documentati
o
n
.
commit
|
commitdiff
|
tree
2019-10-29
M
.
Er
i
c Irrgang
Disable i
t
s tests when sample_restrai
n
t is not
t
he
.
.
.
commit
|
commitdiff
|
tree
2019-10-29
M
.
Er
i
c Irrgang
Decrease the maximum allowed Python versio
n
for
g
mxapi
.
commit
|
commitdiff
|
tree
2019-10-28
M
.
Eric Irrgang
Update bundled pybin
d
.
commit
|
commitdiff
|
tree
2019-10-27
M
.
Eric Irrgan
g
Fix CMake messa
g
e typo
.
commit
|
commitdiff
|
tree
2019-10-25
M
.
Eric Irrgang
Improve
g
m
xapi mdrun tes
t
.
commit
|
commitdiff
|
tree
2019-10-23
M
.
Eric Ir
r
g
a
ng
Suppr
e
ss s
o
me ou
t
put when sample_restrain
t
is b
u
ilt
.
.
.
commit
|
commitdiff
|
tree
2019-10-21
M
.
Eric Irrgan
g
Add trajectory
o
utput to
mdrun operation
.
commit
|
commitdiff
|
tree
2019-10-16
M
.
Eric Irr
g
ang
Minor
tidyi
n
g to mdrun
.
py
commit
|
commitdiff
|
tree
2019-10-16
M
.
Eric
Irrgang
Minor
clean-up to gmxapi pa
c
k
a
ge
.
commit
|
commitdiff
|
tree
2019-10-16
M
.
Eric Irrga
n
g
Update
gmx
a
pi
.
version
module
.
commit
|
commitdiff
|
tree
2019-10-15
M
.
E
ric Irrg
a
ng
Fix logic error in S
t
atic
S
ourceManager inti
a
lization
.
commit
|
commitdiff
|
tree
2019-10-15
M
.
Eric I
r
rgang
Add note abou
t
libpy
t
hon requirement to gmxapi inst
a
l
l
.
.
.
commit
|
commitdiff
|
tree
2019-10-15
M
.
Er
i
c Irrgan
g
Add generic check fo
r
gmxapi sup
p
ort library to Python
.
.
.
commit
|
commitdiff
|
tree
2019-10-14
M
.
Eric I
r
rgang
Fix l
o
gic error i
n
gmxapi
.
version
.
api_is_at_
l
east
(
)
.
commit
|
commitdiff
|
tree
2019-10-13
M
.
E
r
ic Irrgang
Up
d
a
t
e sa
m
ple_res
t
raint documentation entry points
.
commit
|
commitdiff
|
tree
2019-10-13
M
.
Eric
I
rrgang
Te
s
t
float and int gmxapi p
a
rame
t
er
up
d
ates
.
commit
|
commitdiff
|
tree
2019-10-13
M
.
Eric Irrgang
Usabil
i
ty up
d
ates for gmxapi/docs
D
o
c
k
e
r i
m
a
g
e
.
commit
|
commitdiff
|
tree
2019-10-12
M
.
Eric Irrgan
g
I
mprove parameter ty
p
ing
for g
m
xapi simulat
i
on
parameter
.
.
.
commit
|
commitdiff
|
tree
2019-10-08
M
.
Eric Irrgang
Update handling of CMake policy 68
.
.
commit
|
commitdiff
|
tree
2019-10-07
M
.
Eric I
r
rga
n
g
Update rpath comments in sr
c
/ap
i
/cpp
commit
|
commitdiff
|
tree
2019-10-03
M
.
Eric Irrga
n
g
Build gmx
a
p
i
docume
n
tatio
n
i
n
mai
n
GROMACS
d
ocumen
t
ation
.
commit
|
commitdiff
|
tree
2019-09-16
M
.
Eric Irrgang
Add
g
mxapi release no
t
es
.
commit
|
commitdiff
|
tree
2019-09-15
M
.
Eric Irrg
a
ng
Import gm
x
a
pi
docs to main GROMA
C
S docs directory
.
commit
|
commitdiff
|
tree
2019-09-13
M
.
Eric
I
r
rgang
Normalize
usag
e
of GMXTOO
L
CHAINDIR in gmxapi setup
.
p
y
commit
|
commitdiff
|
tree
2019-09-13
M
.
Eric Irrgang
D
o
not use
g
romacs-to
o
lchain in
d
arw
i
n gmx
a
pi bu
i
lds
.
commit
|
commitdiff
|
tree
2019-09-13
M
.
E
r
ic Irrgang
Update gmxapi setup
.
p
y
commit
|
commitdiff
|
tree
2019-09-11
M
.
Eric Irrg
a
ng
U
s
e
GROM
A
CS CMa
k
e too
l
chain file
f
or
g
m
xapi Pyt
h
on
.
.
.
commit
|
commitdiff
|
tree
2019-09-11
M
.
Eric I
r
rgang
Add gmxapi
.
modify_inp
u
t
o
peration
.
commit
|
commitdiff
|
tree
2019-09-11
M
.
Eric Irrgang
P
r
o
vi
d
e
a gmxapi
.
read_tpr operation
.
commit
|
commitdiff
|
tree
2019-09-11
M
.
Eric Irr
g
ang
U
p
dat
e
g
m
xapi
.
sim
u
lation
.
c
o
nt
e
xt de
t
ails
.
commit
|
commitdiff
|
tree
2019-09-11
M
.
Eric Irrgang
A
llow gmxapi
.
mdrun to properly disp
a
tch simulation
.
.
.
commit
|
commitdiff
|
tree
2019-09-11
M
.
E
r
ic Irr
g
ang
Update gmxapi Pyt
h
on
p
a
c
kage
infra
s
tr
u
cture for new
.
.
.
commit
|
commitdiff
|
tree
2019-09-11
M
.
E
ric Irr
g
ang
N
ormali
z
e some
test
i
ng
r
esour
c
es fo
r
t
h
e Pyth
o
n packages
.
commit
|
commitdiff
|
tree
2019-09-10
M
.
Er
i
c Irrgang
Fix param
e
t
er key l
o
ok-up in g
m
xap
i
TPR rea
d
er
.
commit
|
commitdiff
|
tree
2019-09-10
M
.
E
r
i
c
I
r
rgang
Make gmxcli
p
ytest fixture
m
ore robust
.
commit
|
commitdiff
|
tree
2019-09-03
M
.
Eric Irrgang
Pyth
o
n w
r
apping code for
g
mxapi mdr
u
n bindings
.
commit
|
commitdiff
|
tree
2019-08-30
M
.
Eric I
r
rgang
Import base code
for Python-dri
v
en simulation fr
o
m
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
M
.
Eric Irr
g
a
n
g
Ad
d
samp
l
e_r
e
st
r
a
i
nt Python tests to `che
c
k
` target
.
commit
|
commitdiff
|
tree
2019-08-27
M
.
Er
i
c Irrgang
Remove unuse
d
forward d
e
cla
r
ations
.
commit
|
commitdiff
|
tree
2019-08-26
M
.
Eric Irrgan
g
R
e
arrange exposure of g
m
xapicompa
t
simulation i
n
put
.
.
.
commit
|
commitdiff
|
tree
2019-08-26
M
.
Eric Irrgang
M
o
ve
g
mxap
i
compa
t
TPR
too
l
s
t
o
l
ibgm
x
api
.
commit
|
commitdiff
|
tree
2019-08-26
M
.
Eric
I
rrgang
Reduce a
r
tif
i
cia
l
h
e
ade
r
d
e
pendencies in restraint
.
.
.
commit
|
commitdiff
|
tree
2019-08-22
M
.
Eric Irrgang
C++ co
d
e an
d
Python bindings for TPR pa
r
a
m
ete
r
re
a
d
.
.
.
commit
|
commitdiff
|
tree
2019-08-21
M
.
Eric
Irrgang
En
a
ble GMXAPI by
defau
l
t
.
commit
|
commitdiff
|
tree
2019-08-19
M
.
Eric Irrgang
C
l
ean u
p
gmxapi documentati
o
n buil
d
.
commit
|
commitdiff
|
tree
2019-08-19
M
.
Eric Ir
r
gang
A
dd subgraph and while_loop operations
.
commit
|
commitdiff
|
tree
2019-08-14
M
.
Eric Irrgang
Fix logic err
o
r in python_
p
ackaging/sr
c
/CMakeLists
.
t
x
t
commit
|
commitdiff
|
tree
2019-08-14
M
.
Eric Irrgang
Mi
n
or optimization
t
o `pip install`
i
n gmxapi CI bu
i
ld
.
commit
|
commitdiff
|
tree
2019-08-14
M
.
Er
i
c Irrgang
A
d
d ini
t
ial
.
clang-form
a
t
file
.
commit
|
commitdiff
|
tree
2019-08-13
M
.
Eri
c
Irrgang
Impro
v
e sample_restraint p
r
oj
e
ct inte
g
ration
.
commit
|
commitdiff
|
tree
2019-08-13
M
.
Eric Irrgang
Do
n
't install g
o
o
gletest
.
commit
|
commitdiff
|
tree
2019-08-13
M
.
Eric Irrgang
Map
gmxapi
C
++
e
xceptio
n
s to Python ex
c
eptions
.
commit
|
commitdiff
|
tree
2019-08-12
M
.
Eric Irrg
a
ng
Int
r
oduce C
o
nt
e
xt r
e
q
u
irement
.
commit
|
commitdiff
|
tree
2019-08-12
M
.
Eric Irr
g
ang
S
e
p
a
rate
o
ut some abstract base
cl
a
sses
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eri
c
Irrgang
Add g
m
xapi_p
y
te
s
t custom target to
C
Make `check` target
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric Irrgang
Allow
gmxap
i
P
ython packag
e
te
s
ts to
be r
u
n from GRO
M
A
C
S
.
.
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric
Irr
g
an
g
Let base GROMACS docker
i
mage b
e
a little more
use
f
ul
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric Irrgang
Reena
b
le
g
t
est_main target
.
commit
|
commitdiff
|
tree
2019-08-07
M
.
Eric Irrga
n
g
Us
e
gmock and gtest tar
g
ets
from googletest-rele
a
se
.
.
.
commit
|
commitdiff
|
tree
2019-08-06
M
.
Eric Irrgang
Separate out O
p
e
rationDet
a
ilsBase
.
commit
|
commitdiff
|
tree
2019-08-06
M
.
Eric Irrgang
Conv
e
rt test inf
r
astructure
t
ar
g
ets to s
t
atic lib
r
ar
y
.
.
.
commit
|
commitdiff
|
tree
2019-08-06
M
.
Eric Irrg
a
ng
Resol
v
e
a
compile
r
w
arning for the gmxapi
Python
package
.
commit
|
commitdiff
|
tree
2019-08-06
M
.
Eric Irrgan
g
Add l
i
bgromac
s
de
p
endency to gpu_utilstest_cud
a
t
a
r
g
et
.
commit
|
commitdiff
|
tree
2019-08-05
M
.
Eric
Irrg
a
ng
Sep
a
r
a
te out Operatio
n
Dir
e
ctor
.
commit
|
commitdiff
|
tree
next