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SimulatorBuilder.add() for StopHandlerBuilder.
2020-06-26
M
.
Eric
Irr
g
ang
S
i
mulatorBuilder
.
add() for S
t
opHandle
r
Builder
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
Irrgang
Implement SimulatorBuilder
.
build()
commit
|
commitdiff
|
tree
2020-06-22
M
.
Er
i
c Irrgang
Reformat pai
r
s
.
cpp
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric Irrgang
Use Gromacs::gmx target
to hin
t
gmxapi
t
ests
.
commit
|
commitdiff
|
tree
2020-06-19
M
.
Eric Irrgang
R
em
o
ve w
o
r
karound f
o
r gcc
bug 58265
.
commit
|
commitdiff
|
tree
2020-06-16
M
.
Eric Irrgan
g
Improve pytes
t
ou
t
put handling
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eric Irrgang
Co
m
p
a
rtm
e
ntalize job rules
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
Er
i
c
I
r
rga
n
g
I
m
p
rov
e
usag
e
o
f Python log
g
ing module
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Er
i
c Ir
r
gang
Remo
v
e unused
(
and broken)
i
m
age from Docker
i
m
a
ge
.
.
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric Irrgang
Docker image builds: simplify doxygen
versio
n
handling
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric
I
rrgang
D
o
ck
e
r
image buil
d
s: move doxygen ha
n
d
l
in
g
t
o
a separat
e
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eric Irrgan
g
Extend MPI ense
m
ble test
i
n
g
for gmxapi
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Er
i
c Irrga
n
g
Enab
l
e MPI ensemble testing for gmxapi
.
commit
|
commitdiff
|
tree
2020-05-20
M
.
E
ric Irrgang
M
a
k
e sure images have
/
u
s
r/bin/python
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eri
c
Irrgang
U
pd
a
te docker imag
e
build script
s
for master bra
n
ch
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric
I
rrgang
Make sure
C
I
script can call
/
b
i
n/env python`
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eri
c
Irrgang
Mino
r
clean up t
o
buil
d
all
.
sh
commit
|
commitdiff
|
tree
2020-05-14
M
.
E
r
ic Irrgang
Allow llv
m
o
p
tion a
l
ready used in buil
d
all
.
sh
script
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
E
r
ic Irr
g
ang
Upd
a
te header sorting
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
Eric Irrgang
Require C
+
+
17
sta
n
da
r
d
a
nd
S
TL featur
e
s
.
commit
|
commitdiff
|
tree
2020-04-29
M
.
Eric Irrg
a
ng
Apply more granular CTest
t
ime-out
p
oli
c
y
.
commit
|
commitdiff
|
tree
2020-04-25
M
.
E
ric Irrgang
N
o
t
e CUDA builds in job names
.
commit
|
commitdiff
|
tree
2020-04-24
M
.
Eric Irrgang
Only
s
et GMX_PYTHON_
P
ACKAGE=ON where needed
.
commit
|
commitdiff
|
tree
2020-04-15
M
.
Eric
I
rrgang
Change default CMak
e
version to 3
.
13
.
0 for
C
I im
a
g
es
.
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eric Irrgang
R
e
quire CM
a
ke >=3
.
1
3
.
commit
|
commitdiff
|
tree
2020-04-08
M
.
Eri
c
Irrgang
Explic
i
tly set UTF-8 encoding for gmxa
p
i
C
LI i
n
t
e
raction
.
commit
|
commitdiff
|
tree
2020-04-01
M
.
Eric Irrgang
Avoid accidentally i
n
i
tiali
z
in
g
pyenv in CI images
.
commit
|
commitdiff
|
tree
2020-03-25
M
.
Eric Irr
g
an
g
Mock
hp
c
cm import
so
i
n
fr
a
structu
r
e docs build easily
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
i
c I
r
rgang
Extract logic for wh
e
n CI jobs
e
x
ecute
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
Irrgang
Norma
l
ize so
m
e
mor
e
job na
m
es
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric I
r
r
g
a
n
g
Simplify
archive
.
g
i
tlab-c
i
.
y
ml
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
I
r
r
g
a
n
g
R
emove redundan
t
jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
I
rrgan
g
Fix
d
u
p
lica
t
e v
a
ri
a
bles
p
aram
e
ter
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
ric Irrga
n
g
Add req
u
ired Infrast
r
ucture fo
r
Gitlab merges
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eri
c
Irrgang
Normali
z
e naming for gromacs bui
l
d/testin
g
jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrg
a
n
g
Remove som
e
unnecessar
y
indirecti
o
n in job definitio
n
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrg
a
ng
C
onsolidate
.
use-clangX
CI
j
ob m
i
x-in
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric I
r
rga
n
g
C
o
ns
o
lidat
e
.
use-gccX CI job
m
ix-in
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrg
a
ng
Ado
p
t
CI
j
ob nam
i
n
g
gu
i
delines
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Norma
l
i
z
e GitLab-CI *cache
*
pa
r
ameter
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
M
e
rge env
i
ron
m
ent su
p
por
t
int
o
global
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgan
g
M
o
ve
.
build-tem
p
late
.
yml defin
i
tions clo
s
er to po
i
nt
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
M
erge *-test
-
tem
p
late
.
yml
i
nto
testing-matrix
.
git
l
a
b
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic
I
rrg
a
ng
Merge
.
test-runner-templ
a
te
.
ym
l
i
n
to testing-
m
atrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
M
erge
.
test-script
-
tem
p
l
a
t
e
.
yml into t
e
sting-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
Irrgang
Merge
.
regres
s
ionte
s
t
-templ
a
te
.
yml
i
n
to
arch
i
ve
c
onfig
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
ric Irrgang
Co
n
solid
a
te d
o
cume
n
tat
i
on templates
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
i
c I
r
rgan
g
Reo
r
g
a
nize
r
elease temp
l
ates
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eri
c
Irrgang
Re
m
ove
confusing an
d
d
uplicated
vari
a
bles assignment
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
E
ric Ir
r
gang
Consolidate globa
l
m
i
x-ins
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
E
r
ic
Irrgan
g
[
c
i
s
kip] Rem
o
ve indir
e
ction for default tags parameter
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Er
i
c
I
rrgang
[
c
i
sk
i
p] Reorganize
.
git
l
ab-ci
.
ym
l
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric Irr
g
ang
Document CI variable
an
d
remov
e
unuse
d
t
e
m
plat
e
.
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric Irrgang
Disable sphinx
.
ext
.
viewcode
commit
|
commitdiff
|
tree
2020-03-18
M
.
Er
i
c
I
rrg
a
ng
Add stub Va
r
iab
l
es
document
a
tion to GitLab CI doc
.
commit
|
commitdiff
|
tree
2020-03-17
M
.
Eric Irrgan
g
Remove duplicated YA
M
L
k
ey
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrg
a
ng
Add document f
o
r containerization infras
t
ructur
e
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Er
i
c Irrgang
A
l
phabetize list for readability
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
R
e
fo
r
mat argu
m
ents for readability
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
E
r
ic I
r
r
g
ang
Define an
a
rgpa
r
se parent parser
f
or container image
.
.
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric
I
r
rgang
Buil
d
MPI in Docke
r
file
.
commit
|
commitdiff
|
tree
2020-03-15
M
.
Eric Irrgang
Me
r
ge conf
.
p
y
and
c
onf-var
s
.
py
.
commit
|
commitdiff
|
tree
2020-03-10
M
.
Eric Irrga
n
g
Di
s
tinguish
Docker
i
mages
f
or
d
ifferent release
r
eq
u
irements
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric Irrgang
Free up Docke
r
image tag namespa
c
e
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eri
c
Irrg
a
ng
Remov
e
dup
l
i
c
ated GitLab-CI jobs
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Er
i
c Irrgang
Reforma
t
.
gi
t
lab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric Irrgang
Consolidate logic for whether to use ModularSimu
l
ator
.
commit
|
commitdiff
|
tree
2020-03-07
M
.
Eric Irrgang
Manage t
h
e
list
o
f
image tags in Docker bu
i
ld scri
p
t
.
commit
|
commitdiff
|
tree
2020-03-07
M
.
Eric Irr
g
ang
M
a
nag
e
t
h
e
list of imag
e
tags
i
n
D
ocker build scrip
t
.
commit
|
commitdiff
|
tree
2020-02-27
M
.
Eric Irrga
n
g
Resol
v
e a Pyth
o
n li
n
ting error
.
commit
|
commitdiff
|
tree
2020-02-27
M
.
Eric Irrga
n
g
Fix b
r
oken
Pyth
o
n err
o
r check
.
commit
|
commitdiff
|
tree
2020-02-25
M
.
E
r
i
c
Irrgan
g
Remove cr
u
ft and resolve deprecation
warni
n
gs
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric
I
rrgang
F
i
x
d
ocstring
b
ugs
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
E
r
ic Irrgang
Fix s
p
hinx
-
buil
d
option typo
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric
Irrgang
Let co
m
mandl
i
ne_op
e
r
a
tio
n
accept stdin
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Ir
r
ga
n
g
Make g
m
x
a
pi
.
version
.
has_feature warning m
o
re useful
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
E
r
i
c Irrgang
Use subprocess
.
run instea
d
of subproc
e
ss
.
check
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrg
a
ng
Impr
o
v
e
gmxapi
.
oper
a
tion error
h
andling
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
E
ric Irr
g
ang
Clarify a
n
notation ab
o
ut GitLab CI D
o
cker i
m
ages
.
commit
|
commitdiff
|
tree
2020-02-21
M
.
E
ri
c
Irrgang
Simpl
i
fy GitLab CI Dock
e
rfile
s
.
commit
|
commitdiff
|
tree
2020-02-17
M
.
Eric Irrgan
g
Establish stubs for documenting GitLab configurat
i
on
.
commit
|
commitdiff
|
tree
2020-02-15
M
.
Eric Irrga
n
g
Reforma
t
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-01-09
M
.
Eric Irrgang
Use
enum for gm
x
api
.
testsupport fixture opt
i
on
s
.
commit
|
commitdiff
|
tree
2020-01-09
M
.
Eric Irrgang
Further consolidat
e
gm
x
api
.
testsup
p
ort
.
commit
|
commitdiff
|
tree
2020-01-09
M
.
Er
i
c
Irrgang
Update gm
x
api Python p
a
cka
g
e v
e
rsion and v
e
rsioning
.
.
.
commit
|
commitdiff
|
tree
2020-01-07
M
.
Eric Irrgan
g
Remove stray "to
d
o
"
.
commit
|
commitdiff
|
tree
2020-01-03
M
.
Eri
c
Irr
g
ang
R
e
mov
e
tr
a
nsit
i
onal links for onli
n
e
gmxapi Python
.
.
.
commit
|
commitdiff
|
tree
2020-01-02
M
.
Er
i
c Irrgang
Add Flake8 linti
n
g to gmxapi
t
ests
.
commit
|
commitdiff
|
tree
2020-01-02
M
.
Eric Irrgang
Use
`
todo` Sphinx direct
i
ve
mo
r
e
.
commit
|
commitdiff
|
tree
2019-12-30
M
.
Eric Irr
g
ang
A
d
d tracking for a
d
ocumen
t
ed
action i
t
em
.
commit
|
commitdiff
|
tree
2019-12-30
M
.
Er
i
c
Irrgang
Link
s
ome
"to do"
s
in the dev manual
.
commit
|
commitdiff
|
tree
2019-12-30
M
.
E
r
ic Irrga
n
g
Make gmxapi
.
testsupp
o
rt usable
a
s a pytes
t
plugin
.
commit
|
commitdiff
|
tree
2019-12-28
M
.
E
r
ic
Irrgang
Resolve CMake a
m
bigui
t
ies for
g
mxapi P
y
thon p
a
ckage
.
.
.
commit
|
commitdiff
|
tree
2019-12-27
M
.
Eric Ir
r
gang
Update intersphinx c
o
nfigu
r
atio
n
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Er
i
c
Ir
r
gang
L
e
t
G
MX_DEVELOPER_BUILD trigger a "
t
o do" list in
t
he
.
.
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Eric Ir
r
gang
Se
t
Sphinx default
r
o
le
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
E
r
i
c Irrgan
g
Fix external web link
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Eric
I
rrga
n
g
Enable Sphi
n
x
todo directive for GMX_DE
V
ELOPER_BU
I
L
D
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Er
i
c Irrgang
Cle
a
n up Sphinx interpr
e
t
ed
t
e
x
t in the defa
u
l
t
role
.
commit
|
commitdiff
|
tree
2019-12-19
M
.
E
r
ic Irrg
a
n
g
Add i
s
s
u
e tracking f
o
r
deprec
a
tions
.
commit
|
commitdiff
|
tree
next