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Fix duplicate variables parameter.
2020-03-23
M
.
Eric Ir
r
gang
F
i
x
duplica
t
e v
a
riables parame
t
er
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
I
rrgang
Add
required
Inf
r
astructure f
o
r
Gitlab
m
e
r
ges
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Normalize naming
for gr
o
macs build/testing jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
i
c Ir
r
gang
Remove
some unne
c
essary indire
c
t
i
on in j
o
b de
f
initions
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Er
i
c
I
rrgan
g
Consolidate
.
use-clangX CI job mix-in
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eri
c
Irrga
n
g
C
onsolida
t
e
.
use-gc
c
X
CI
job mix-i
n
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c Irrgang
Adopt CI
job namin
g
guideli
n
es
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrg
a
ng
Normal
i
ze GitLab-CI *cac
h
e
* par
a
meter
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrga
n
g
Me
r
ge e
n
vironment sup
p
ort into global
.
gitla
b
-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Move
.
build-template
.
yml defi
n
it
i
ons closer to po
i
n
t
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge *-tes
t
-temp
l
ate
.
y
m
l
i
nto testing-matrix
.
gitlab
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge
.
tes
t
-ru
n
ner-template
.
y
ml into testin
g
-
m
atrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irr
g
a
ng
Mer
g
e
.
t
est-script-templ
a
te
.
yml
into testin
g
-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric I
r
rgang
M
e
r
g
e
.
regre
s
siont
e
st
-
t
e
mpla
t
e
.
yml into a
r
chive c
o
nfig
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
Irr
g
ang
Consolidate doc
u
mentation templates
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Reorganiz
e
releas
e
t
emplates
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric I
r
rg
a
n
g
Remove c
o
n
fusi
n
g
a
n
d dupli
c
ated
variables
ass
i
gnment
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
E
r
ic I
r
r
gan
g
Consolidate glo
b
a
l mix-ins
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
E
r
i
c Irr
g
an
g
[
c
i sk
i
p] Remove
i
ndirection for defaul
t
tags para
m
eter
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
E
ric Irrgang
[ci
s
kip] Reorg
a
nize
.
gi
t
lab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric Irrgang
Doc
u
ment CI variabl
e
and remove unused template
.
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric
Irr
g
ang
Dis
a
ble s
p
hinx
.
e
x
t
.
viewcode
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric Irrgan
g
Add stub V
a
ri
a
bles
d
ocum
e
ntatio
n
to Gi
t
La
b
CI doc
.
commit
|
commitdiff
|
tree
2020-03-17
M
.
Eric Irrgang
Remove duplicated YAML key
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
E
r
ic
I
rrgan
g
Add document
f
o
r containerization
in
f
rastruct
u
re
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgan
g
Alphabetize list for readability
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrga
n
g
Reformat a
r
g
uments
f
or readability
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eri
c
Irrgang
De
f
ine an
a
rgparse parent
parser for con
t
ainer image
.
.
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
Build
MPI in
Dockerfil
e
.
commit
|
commitdiff
|
tree
2020-03-15
M
.
Eric
I
rrgang
Merge
c
on
f
.
py and conf-
v
ars
.
py
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric Irrgang
Fre
e
u
p
Do
c
k
er
i
m
a
ge
t
a
g namespace
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Er
i
c Irrgang
Remove duplicated GitLab-CI jobs
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric I
r
r
g
ang
Reformat
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eri
c
I
r
rga
n
g
C
o
nsolidate logi
c
fo
r
whether to
use
Modu
l
arSimula
t
or
.
commit
|
commitdiff
|
tree
2020-03-07
M
.
E
ric
I
rrgang
Manage the list of im
a
ge tags i
n
Docker build scrip
t
.
commit
|
commitdiff
|
tree
2020-02-27
M
.
Eric Irrgang
Resolve a Python
linting error
.
commit
|
commitdiff
|
tree
2020-02-27
M
.
Eric Irrgang
Fix
bro
k
en Python error
c
he
c
k
.
commit
|
commitdiff
|
tree
2020-02-25
M
.
Eric Irrgan
g
R
emo
v
e cruft and re
s
olve deprecatio
n
warnings
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
E
r
ic Irrgang
Fi
x
docstring
b
ugs
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irr
g
a
n
g
Fix
sph
i
nx-b
u
ild option typo
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrg
a
ng
L
e
t commandl
i
ne_op
e
rati
o
n
accept
stdin
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrga
n
g
Make gmx
a
pi
.
versi
o
n
.
has_feat
u
re warning more use
f
ul
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrg
a
ng
Us
e
subprocess
.
run inste
a
d of subproce
s
s
.
check
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric
I
rrgan
g
Improve
g
m
x
api
.
operation error handling
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eri
c
Irr
g
ang
Clar
i
fy annot
a
tion abou
t
GitLab CI Docker images
.
commit
|
commitdiff
|
tree
2020-02-21
M
.
Eric Ir
r
g
ang
S
i
m
p
l
ify Git
L
ab CI Dockerfi
l
e
s
.
commit
|
commitdiff
|
tree
2020-02-17
M
.
E
ric
I
rrgang
Es
t
ab
l
ish st
u
b
s
f
o
r documenting GitLab c
o
n
f
iguration
.
commit
|
commitdiff
|
tree
2020-02-15
M
.
E
r
ic Irrgang
Reformat
.
gitl
a
b-ci
.
y
ml
commit
|
commitdiff
|
tree
2020-01-09
M
.
E
ric Irrgang
Use en
u
m
fo
r
gmxapi
.
test
s
up
p
or
t
fixture o
p
tions
.
commit
|
commitdiff
|
tree
2020-01-09
M
.
Er
i
c Irrgang
F
u
r
ther
c
on
s
o
lidate gmx
a
pi
.
testsupport
.
commit
|
commitdiff
|
tree
2020-01-09
M
.
Eric Irrga
n
g
Updat
e
g
mxap
i
Python pack
a
ge
version and versioning
.
.
.
commit
|
commitdiff
|
tree
2020-01-07
M
.
Er
i
c Irrgang
R
e
move str
a
y "to do"
.
commit
|
commitdiff
|
tree
2020-01-03
M
.
Eric Ir
r
gang
Re
m
ove transitional links for online gmxap
i
Python
.
.
.
commit
|
commitdiff
|
tree
2020-01-02
M
.
Eric Irrgang
Add Flake8 linting to gmxapi tests
.
commit
|
commitdiff
|
tree
2020-01-02
M
.
Eric Irrg
a
ng
Use
`
t
odo` Sphi
n
x directive more
.
commit
|
commitdiff
|
tree
2019-12-30
M
.
Eric Irrgang
A
d
d
tracking fo
r
a documented actio
n
i
t
em
.
commit
|
commitdiff
|
tree
2019-12-30
M
.
Eric Irrgang
Link s
o
me "to do"s in the dev
manual
.
commit
|
commitdiff
|
tree
2019-12-30
M
.
Eric Irrgang
M
ake gmxap
i
.
testsuppor
t
us
a
bl
e
a
s
a py
t
est plugin
.
commit
|
commitdiff
|
tree
2019-12-28
M
.
Eri
c
Ir
r
gang
Resolve
CMa
k
e ambiguities
f
o
r
gmx
a
p
i
Python
p
ackage
.
.
.
commit
|
commitdiff
|
tree
2019-12-27
M
.
Er
i
c Irr
g
ang
Upd
a
te intersphinx
config
u
ration
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Eric Irrgang
Let GMX
_
DEVELOPER_BUILD trig
g
er a "to
d
o" list in t
h
e
.
.
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Eric
Irrgang
Set
Sp
h
inx defa
u
lt role
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Eric
I
rrgang
Fix external
web link
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Eri
c
Irrgan
g
E
n
a
b
le Sp
h
i
n
x
todo dir
e
ctive
f
or
G
M
X_DEVEL
O
P
ER_BUILD
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Eric Ir
r
g
ang
Clean up
S
phinx interp
r
eted text in the defaul
t
ro
l
e
.
commit
|
commitdiff
|
tree
2019-12-19
M
.
Eric I
r
rgang
Add issu
e
tracking for depre
c
ations
.
commit
|
commitdiff
|
tree
2019-12-18
M
.
Eric
I
rrgang
U
pda
t
e reference to un
c
rus
t
i
fy a
n
d clang-format
.
commit
|
commitdiff
|
tree
2019-12-17
M
.
Eric
Irrgan
g
Be m
o
re specific
w
ith clang-for
m
at sugges
t
ions
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
Eri
c
Irr
g
ang
gmxap
i
landin
g
page up
d
ate
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
Eric
I
rrgang
gmxa
p
i documentation read
a
b
ility im
p
rovements
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
Er
i
c Irrgang
g
mx
a
p
i
doc
u
mentation formatti
n
g i
m
provements
.
commit
|
commitdiff
|
tree
2019-12-07
M
.
Eric Irrgang
Finalize gmxapi 0
.
1
commit
|
commitdiff
|
tree
2019-12-06
M
.
Eric Irrga
n
g
Add notes o
n
MPI with gmx
a
pi
Pytho
n
pa
c
kage
.
commit
|
commitdiff
|
tree
2019-12-06
M
.
Eric Ir
r
gang
gmxapi
P
ython package usage prose
.
commit
|
commitdiff
|
tree
2019-12-06
M
.
Er
i
c Irrgang
Improve pytes
t
f
i
xtures for directory management
.
commit
|
commitdiff
|
tree
2019-11-27
M
.
Er
i
c Irrgan
g
Add gm
x
api_extension test
s
to 'tests' target
.
commit
|
commitdiff
|
tree
2019-11-20
M
.
Eric Irrgang
Remove
s
tub
c
ontent from gm
x
api docs
.
commit
|
commitdiff
|
tree
2019-11-17
M
.
Eric I
r
rgang
Remov
e
extraneous fi
l
e
.
commit
|
commitdiff
|
tree
2019-11-17
M
.
Eric Irrgang
Add
t
r
a
nsition
a
l links for online gmxapi
P
ython package
.
.
.
commit
|
commitdiff
|
tree
2019-11-17
M
.
E
r
i
c
Irrgang
Improve gmxapi
D
oc
k
erfiles
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Eri
c
I
r
rgang
A
c
hieve
g
m
xap
i
fr15
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
E
ri
c
Ir
r
gang
Updates
to gmxapi FR15
acceptance test
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Eric I
r
rg
a
ng
Update notes
and test
s
regarding gmxa
p
i acceptance
.
.
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
E
ric Irrgang
Achieve gm
x
api
fr15
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
E
ric Irrgang
Updat
e
s
to gmxapi FR15 accep
t
ance t
e
st
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Eric Irrgang
Update n
o
tes and tests regarding gmxapi acceptance
.
.
.
commit
|
commitdiff
|
tree
2019-11-08
M
.
Eric Irrgang
F
ix bug
i
ntroduced by clang-format reformat
.
commit
|
commitdiff
|
tree
2019-11-08
M
.
Eric I
r
rgang
Fix bug
i
n
troduced
by clang-format
r
eformat
.
commit
|
commitdiff
|
tree
2019-11-05
M
.
Eric Irrgang
Update g
o
o
g
l
etes
t
location in COPYING
.
commit
|
commitdiff
|
tree
2019-11-04
M
.
Eric Irrgang
Upd
a
t
e
gmxapi Python docu
m
entation instructions
.
commit
|
commitdiff
|
tree
2019-11-03
M
.
Eric Irr
g
ang
U
pdate Sphinx link
.
commit
|
commitdiff
|
tree
2019-11-03
M
.
Eric Ir
r
g
a
ng
Fix typos
.
commit
|
commitdiff
|
tree
2019-11-01
M
.
E
ric Irrg
a
ng
Fix docu
m
e
n
t
a
tio
n
t
y
po
.
commit
|
commitdiff
|
tree
2019-11-01
M
.
Eric
Irrgan
g
N
ormalize sample_re
s
traint target
n
ames
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eri
c
I
r
rgang
Allow validation of the generated CMa
k
e
to
o
lcha
i
n
f
i
le
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric Ir
r
gang
Im
p
rove uniformity
of OS X C
M
ake configuration
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric Ir
r
gan
g
Restore CMake convenience targets for sampl
e
_
restra
i
nt
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric Irrgang
De
d
upli
c
ate gmxap
i
docu
m
entation
.
commit
|
commitdiff
|
tree
2019-10-29
M
.
Eric Irrgang
Disab
l
e
its tests when
samp
l
e_
r
e
strai
n
t is not the
.
.
.
commit
|
commitdiff
|
tree
2019-10-29
M
.
Eric Irrg
a
ng
Decrease
the ma
x
i
m
um allow
e
d Python version f
o
r gmxapi
.
commit
|
commitdiff
|
tree
next