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Removed unused variable in force table generation
2020-04-09
M
.
E
r
ic
I
rrgang
All
o
w
u
s
e
ful CI
t
o
r
u
n i
n
fork
s
commit
|
commitdiff
|
tree
2020-04-08
M
.
E
ric I
r
rgang
Expli
c
itly se
t
U
TF-8 encod
i
ng for gmxapi CLI int
e
raction
.
commit
|
commitdiff
|
tree
2020-04-07
M
.
Eric Irrgang
Prep
a
r
e Python e
n
vironments for GitLa
b
CI pipeline
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
E
ric Ir
r
gang
Improve g
m
xapi
P
ython packag
e
d
ependency r
e
solution
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eric
Irrgang
Prune change
-
management
.
r
st and
update links
.
commit
|
commitdiff
|
tree
2020-04-02
M
.
Eric Irrga
n
g
M
o
derniz
e
some
Python subpr
o
cess ca
l
ls
.
commit
|
commitdiff
|
tree
2020-04-01
M
.
Eri
c
Irrgang
Avoid acciden
t
ally init
i
alizing pyenv in
CI images
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric Ir
r
g
ang
Prepa
r
e Pytho
n
environments for GitLab CI pipeline
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
E
r
i
c
Irrgang
U
p
date script
s
for al
l
of the requested pre-commit
.
.
.
commit
|
commitdiff
|
tree
2020-03-30
M
.
Eric
I
rrgan
g
Require
Python 3
.
6
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrgang
Com
p
artmentalize hpccm build stage
s
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrgang
B
e
f
ri
e
ndlier w
.
r
.
t
.
linkchec
k
er
.
commit
|
commitdiff
|
tree
2020-03-25
M
.
Eric I
r
rgang
Mock hpcc
m
import so infrastr
u
c
t
u
r
e
d
ocs build
e
asily
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrga
n
g
Extract logic
for when CI
j
obs execute
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Er
i
c Irrg
a
n
g
Normal
i
ze some more job names
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
S
implify
archi
v
e
.
g
i
t
l
ab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eri
c
I
rrg
a
n
g
R
emov
e
r
e
dundant job
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
ric Irrgang
Fix duplicate
v
ariables parameter
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Add required Inf
r
a
s
tr
u
cture for G
i
tlab merge
s
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Normalize namin
g
for gromacs bu
i
ld/testing
j
obs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrga
n
g
Remove some u
n
necessary
in
d
irec
t
i
o
n i
n
j
o
b def
i
nitions
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Er
i
c Irrgan
g
Co
n
so
l
ida
t
e
.
use-clan
g
X CI job m
i
x-in
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
I
rrgang
C
onsolidate
.
use-gccX CI
j
ob mix
-
in
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
ric Irrgang
Adopt CI jo
b
naming guid
e
lines
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgan
g
Normalize
GitLab-CI *cache* par
a
mete
r
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrg
a
ng
M
e
rge
e
nvironment support into global
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric I
r
rg
a
n
g
Move
.
build-te
m
p
late
.
y
ml definitions closer to
point
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Ir
r
g
a
n
g
Merge *-test-template
.
y
ml
in
t
o testin
g
-mat
r
ix
.
gitlab
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge
.
test-run
n
er-template
.
y
ml
i
nto tes
t
i
ng-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge
.
test-script-t
e
mplate
.
yml into te
s
ti
n
g-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Me
r
g
e
.
regres
s
iont
e
st-template
.
yml into a
r
chive config
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric I
r
rgang
Consolidate d
o
cumentation templates
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Irrgang
Reorganize rele
a
se temp
l
ates
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric Irrgang
Remove
c
o
nfusing
a
n
d d
u
plicated var
i
a
bles assignment
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric Irrgang
Cons
o
lidate g
l
obal m
i
x
-
ins
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eri
c
Irrgang
[ci skip] Remove
indi
r
ectio
n
for default tag
s
parameter
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric Irr
g
a
ng
[ci s
k
ip
]
R
e
organize
.
gitl
a
b
-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric Irrgang
D
ocume
n
t
C
I va
r
iable and remove unused
t
emp
l
ate
.
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric
I
r
rgang
Dis
a
ble sphinx
.
ext
.
viewco
d
e
commit
|
commitdiff
|
tree
2020-03-18
M
.
E
r
i
c
Irrg
a
ng
Add stub Variables documentation to GitLab
C
I doc
.
commit
|
commitdiff
|
tree
2020-03-17
M
.
Eric Irrgang
Remove du
p
licated YAML key
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
E
ric
I
rrgang
Add documen
t
f
o
r c
o
ntainerization infras
t
ructure
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
Alphabetize lis
t
fo
r
readabilit
y
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
R
e
format ar
g
uments for re
a
d
a
bil
i
ty
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric
Irrgang
Define an argparse parent parser
for
c
ontainer image
.
.
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
B
uild MPI in Dockerfile
.
commit
|
commitdiff
|
tree
2020-03-15
M
.
Eric Irrgang
Mer
g
e
conf
.
py and
conf
-
vars
.
p
y
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
E
r
i
c
Irrg
a
ng
Free up Docker image tag namespace
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Er
i
c I
r
r
gang
Remo
v
e duplicated GitLab-
C
I jobs
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
E
ric Irrgang
Reformat
.
git
l
ab-c
i
.
y
m
l
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eri
c
Irrgan
g
Consolidate
l
ogic
f
or whether to use ModularSi
m
ulator
.
commit
|
commitdiff
|
tree
2020-03-07
M
.
Eric Ir
r
gang
Manage the list of image tags in Docker bu
i
l
d
s
c
ri
p
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 broken Pyth
o
n err
o
r
check
.
commit
|
commitdiff
|
tree
2020-02-25
M
.
Eric Irrgang
Remove
cru
f
t and re
s
olve deprecation warn
i
ngs
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrg
a
ng
Fix doc
s
tr
i
ng
bugs
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgang
Fi
x
s
p
hinx-build option
ty
p
o
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
E
r
i
c Irrg
a
ng
Let
commandli
n
e_operation accept stdin
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
E
ric I
r
rgang
Make gmxapi
.
version
.
has_f
e
ature wa
r
ni
n
g more useful
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgang
Use sub
p
rocess
.
run
ins
t
ead of sub
p
roce
s
s
.
check
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrga
n
g
Impr
o
v
e
gmx
a
p
i
.
operation error han
d
ling
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eri
c
Irrgang
Clarify annotati
o
n about GitLa
b
CI Do
c
ker images
.
commit
|
commitdiff
|
tree
2020-02-21
M
.
Eri
c
Ir
r
gang
Simplify G
i
tLab CI Do
c
kerfil
e
s
.
commit
|
commitdiff
|
tree
2020-02-17
M
.
Eric Irr
g
ang
Estab
l
ish
s
tu
b
s fo
r
documenting G
i
tLab co
n
fi
g
uratio
n
.
commit
|
commitdiff
|
tree
2020-02-15
M
.
Eric Irrgang
Reformat
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-01-09
M
.
E
ric Irrg
a
ng
Use
e
n
u
m for gmx
a
pi
.
testsupport
f
ixture options
.
commit
|
commitdiff
|
tree
2020-01-09
M
.
Eric
I
rr
g
ang
Further
consolidate gmxapi
.
t
e
stsupport
.
commit
|
commitdiff
|
tree
2020-01-09
M
.
Er
i
c Irrgang
U
pdate gmxapi Python package v
e
rsion
a
n
d v
e
rsi
o
ni
n
g
.
.
.
commit
|
commitdiff
|
tree
2020-01-07
M
.
Er
i
c Irrgang
R
e
move stray
"
to do"
.
commit
|
commitdiff
|
tree
2020-01-03
M
.
Eric Irrgang
Remove tr
a
nsit
i
onal lin
k
s for online gmx
a
pi
Python
.
.
.
commit
|
commitdiff
|
tree
2020-01-02
M
.
Eric
I
rrg
a
n
g
Add
Flake8 lin
t
ing to gmxapi
t
ests
.
commit
|
commitdiff
|
tree
2020-01-02
M
.
Eric Irrgang
Use `
t
odo` Sphi
n
x directive mor
e
.
commit
|
commitdiff
|
tree
2019-12-30
M
.
Eric Irrgan
g
A
d
d tracking
f
or a docu
m
ente
d
ac
t
ion ite
m
.
commit
|
commitdiff
|
tree
2019-12-30
M
.
E
ri
c
Irrga
n
g
Li
n
k some "to do"s in the dev
manual
.
commit
|
commitdiff
|
tree
2019-12-30
M
.
Eri
c
Ir
r
gang
M
ak
e
gmxapi
.
testsuppo
r
t usa
b
le as a
p
ytest
p
lugin
.
commit
|
commitdiff
|
tree
2019-12-28
M
.
E
r
ic Irrg
a
ng
Resol
v
e
CMake ambig
u
ities for gmxapi Python package
.
.
.
commit
|
commitdiff
|
tree
2019-12-27
M
.
Eric Irrgang
Upd
a
te intersp
h
inx
c
onfiguration
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Eric I
r
rgang
Le
t
GMX_DEVELOPER_BUILD trigger a "to do" list in th
e
.
.
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Eric Ir
r
gang
Set Sphinx
default rol
e
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Eric Irrgan
g
Fix external
w
eb l
i
nk
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Eric Irrgang
Enable Sphin
x
todo dire
c
tive
f
or GMX_DE
V
E
LOPER_BUIL
D
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Eric Irrgang
Clean u
p
Sphinx int
e
rp
r
eted
t
ext in
t
he default role
.
commit
|
commitdiff
|
tree
2019-12-19
M
.
Eric Irrgang
A
d
d issue tracking for deprecations
.
commit
|
commitdiff
|
tree
2019-12-18
M
.
E
ric Ir
r
gang
Updat
e
refer
e
nce to un
c
rusti
f
y
and clang-format
.
commit
|
commitdiff
|
tree
2019-12-17
M
.
Eric Irrgan
g
B
e more specif
i
c with
clang-format suggestions
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
Eric Irrgan
g
gmx
a
pi
landing page update
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
E
r
ic
Irrgang
gmxap
i
document
a
tion readability i
m
provement
s
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
Eri
c
I
r
rgan
g
gmxapi docum
e
nt
a
t
i
on format
t
ing improvements
.
commit
|
commitdiff
|
tree
2019-12-07
M
.
Eric
I
rr
g
ang
Final
i
z
e
g
m
x
a
pi 0
.
1
commit
|
commitdiff
|
tree
2019-12-06
M
.
E
ric Irrgang
Add notes on
M
PI with gm
x
api Py
t
hon p
a
ckage
.
commit
|
commitdiff
|
tree
2019-12-06
M
.
Eric Irrgang
gmxapi Python package u
s
a
g
e
prose
.
commit
|
commitdiff
|
tree
2019-12-06
M
.
Eric Irrg
a
ng
Imp
r
ove pytest f
i
x
t
ures for directory management
.
commit
|
commitdiff
|
tree
2019-11-27
M
.
E
ric Irrgang
Add gmxapi_extens
i
on te
s
ts to 'tests' target
.
commit
|
commitdiff
|
tree
2019-11-20
M
.
Eric Ir
r
g
ang
R
emove stub c
o
nt
e
nt
f
rom g
m
xapi docs
.
commit
|
commitdiff
|
tree
2019-11-17
M
.
E
ric Ir
r
ga
n
g
Re
m
ove extraneous file
.
commit
|
commitdiff
|
tree
2019-11-17
M
.
Eric
I
rrgang
Add tra
n
sitional links for onl
i
ne g
m
xapi Python package
.
.
.
commit
|
commitdiff
|
tree
2019-11-17
M
.
Eric
I
rrga
n
g
I
mprove gm
x
api
D
oc
k
erfiles
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Eric Irr
g
ang
Achieve gmxa
p
i fr15
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Er
i
c
I
rr
g
ang
Up
d
ates to
gm
x
api FR15 acceptance test
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Eric Irrg
a
ng
U
pdate n
o
tes and
te
s
ts
rega
r
ding gmxapi ac
c
ept
a
nce
.
.
.
commit
|
commitdiff
|
tree
next