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Reformat pairs.cpp
2020-06-22
M
.
Er
i
c Ir
r
gang
Refo
r
m
at p
a
irs
.
cpp
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric Irrgang
Use Gromacs::gmx target to hint gmx
a
pi te
s
ts
.
commit
|
commitdiff
|
tree
2020-06-19
M
.
Eri
c
Irrgang
Remove wo
r
karound
for gcc bug 58265
.
commit
|
commitdiff
|
tree
2020-06-16
M
.
Eric
Irrgang
Impro
v
e pyte
s
t output handling
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
Er
i
c Irrgan
g
Co
m
partmenta
l
ize job rules
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eric Irrga
n
g
Improve usage of Python logging modul
e
.
commit
|
commitdiff
|
tree
2020-05-29
M
.
Eric Irrgang
H
a
ndle arbitrar
y
doxygen vers
i
ons
i
n Docker image
build
.
.
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric I
r
rgang
Remove unus
e
d (a
n
d broken)
i
mage from
D
oc
k
er image
.
.
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric
Irrgang
Docker imag
e
builds
:
si
m
plify doxygen v
e
r
sion han
d
l
in
g
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric
I
r
rgang
D
o
c
k
er im
a
ge bui
l
d
s
:
move
doxyge
n
handling t
o
a separate
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eri
c
Irrgang
Extend MP
I
ensembl
e
testing f
o
r
gmxa
p
i
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Er
i
c Irrga
n
g
Enable
M
PI
e
nsemble testin
g
fo
r
g
m
xa
p
i
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eric Irrgang
Normalize gm
x
ap
i
rela
t
e
d release-
2
020 job logi
c
.
commit
|
commitdiff
|
tree
2020-05-20
M
.
Eric Irrgang
Make sure i
m
ages have /usr/bin
/
p
ython
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric
Irrgang
Update docker image build scripts f
o
r mast
e
r b
r
an
c
h
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
E
r
ic I
r
rg
a
ng
Make sure
CI script can ca
l
l /bin/
e
nv
python`
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eri
c
Irrgang
Mino
r
clean up
to buildall
.
sh
commit
|
commitdiff
|
tree
2020-05-14
M
.
Er
i
c Irr
g
ang
A
llo
w
ll
v
m option alrea
d
y u
s
ed in bu
i
l
d
all
.
s
h script
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
E
ric Irrga
n
g
Reduce c
o
nso
l
e log ou
t
p
u
t from sample_restraint
tests
.
commit
|
commitdiff
|
tree
2020-05-12
M
.
E
r
i
c
Irrgang
R
e
fine usage
o
f *job
:
ta
g
s* para
m
eter
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
Eric Irrgang
Up
d
ate hea
d
er sorting
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
Er
i
c I
r
rgang
Require C++1
7
standar
d
and ST
L
f
e
a
ture
s
.
commit
|
commitdiff
|
tree
2020-04-29
M
.
Eric Irrga
n
g
App
l
y mor
e
granular CTes
t
time-out policy
.
commit
|
commitdiff
|
tree
2020-04-27
M
.
E
r
ic I
r
rgang
R
esolve s
t
ati
c
analyzer warnings from google
t
es
t
s
.
commit
|
commitdiff
|
tree
2020-04-27
M
.
E
ric I
r
rga
n
g
A
v
oid tempora
r
y strings
.
commit
|
commitdiff
|
tree
2020-04-25
M
.
Eric Irrgang
No
t
e
CUDA
b
u
ilds in job names
.
commit
|
commitdiff
|
tree
2020-04-24
M
.
Eric Irrgang
Update bund
l
ed pybind
.
commit
|
commitdiff
|
tree
2020-04-24
M
.
Eric I
r
rgang
Only set GMX_PYTHON_PAC
K
AGE=ON where needed
.
commit
|
commitdiff
|
tree
2020-04-23
M
.
Er
i
c Irrgang
Use CMak
e
3
.
12
+
facilities for detec
t
ing Python
.
commit
|
commitdiff
|
tree
2020-04-15
M
.
E
ric Irrg
a
ng
Cha
n
ge def
a
ult CMa
k
e v
e
rs
i
on to 3
.
1
3
.
0 for CI
i
mages
.
commit
|
commitdiff
|
tree
2020-04-14
M
.
Er
i
c Irrgang
Require CM
a
k
e
>=
3
.
13
.
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eri
c
Irrgang
Fix inv
a
lid gitl
a
b-
c
i
.
y
m
l
commit
|
commitdiff
|
tree
2020-04-09
M
.
Eric Ir
r
ga
n
g
Al
l
ow
useful CI to run in for
k
s
commit
|
commitdiff
|
tree
2020-04-08
M
.
Er
i
c Irrgang
Explicitly set UTF-8 encoding
for gmxapi CLI interact
i
on
.
commit
|
commitdiff
|
tree
2020-04-07
M
.
Eric Irrgang
Prepare
Pyt
h
on environ
m
ents fo
r
G
itLab CI
p
i
p
eline
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eric Irrgang
Improve g
m
xapi
Python packa
g
e
depen
d
ency resolution
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eric Irrgang
Pru
n
e chan
g
e-management
.
rst
a
nd
u
pd
a
te links
.
commit
|
commitdiff
|
tree
2020-04-02
M
.
Eric Irrgang
Moderni
z
e some
P
y
t
hon
subprocess c
a
l
ls
.
commit
|
commitdiff
|
tree
2020-04-01
M
.
E
ric Irrg
a
ng
Av
o
id acci
d
entally
initial
i
zin
g
pyenv in CI images
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric Irrgang
Prepare Python
e
nvir
o
nments for GitL
a
b
CI pipeline
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric Irr
g
ang
Updat
e
s
c
ript
s
fo
r
al
l
of the reques
t
ed p
r
e-co
m
m
it
.
.
.
commit
|
commitdiff
|
tree
2020-03-30
M
.
Eri
c
Irrgang
Require Python 3
.
6
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrgang
C
ompartme
n
talize hpccm b
u
ild
stages
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrgang
B
e
f
r
iendli
e
r w
.
r
.
t
.
lin
k
ch
e
ck
e
r
.
commit
|
commitdiff
|
tree
2020-03-25
M
.
Eric I
r
rgang
Mock hpcc
m
i
m
p
ort so infrastruct
u
re
d
o
cs
b
uild eas
i
ly
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrg
a
ng
Extract log
i
c for when CI jobs
e
xecute
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
I
rrg
a
ng
Normalize
some mo
r
e
job nam
e
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
i
c
I
rrgang
Simplify archive
.
gitlab-ci
.
y
ml
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Remove redundant jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Fix d
u
plicate va
r
i
a
bles parameter
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Ir
r
gang
Add
required Infrast
r
ucture for Gitlab
m
e
r
g
es
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Normal
i
ze na
m
i
ng fo
r
gromacs build/testing job
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Remove some unnecessary indirection in jo
b
defi
n
itions
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
Irrg
a
n
g
C
o
nsolidate
.
use-c
l
angX CI j
o
b
m
ix-in
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Er
i
c Irrga
n
g
Consolida
t
e
.
use-gccX CI job mix-in
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
i
c Irrga
n
g
Adopt
C
I job naming guidelines
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrga
n
g
Nor
m
alize Git
L
a
b-CI
*cache* parame
t
e
r
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge environment
s
u
p
port into
g
l
o
bal
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
ric
Irrgang
Mov
e
.
build-temp
l
ate
.
yml definition
s
clos
e
r
t
o po
i
nt
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
ric Irrga
n
g
Merg
e
*-te
s
t-templ
a
te
.
yml into t
e
sting-matrix
.
gitlab
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
Irrg
a
ng
M
e
rge
.
test-ru
n
ne
r
-
template
.
yml
into
t
esting-
m
atrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
I
rr
g
ang
Me
r
ge
.
test-
s
c
r
ipt-templa
t
e
.
ym
l
into
t
esting-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
i
c I
r
rgang
Merg
e
.
regre
s
siontes
t
-templ
a
te
.
ym
l
in
t
o
a
rchive c
o
nf
i
g
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic I
r
rgang
Cons
o
lidate document
a
t
i
o
n templates
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Reo
r
ganize releas
e
templates
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric Irrgang
Remove
conf
u
sing and duplicated variables assignment
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric Irr
g
ang
Consolidate global
mi
x
-in
s
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric Irrgang
[c
i
skip] Remo
v
e indirection for default ta
g
s
p
ar
a
meter
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric Irrgang
[ci skip] Reor
g
a
n
ize
.
git
l
ab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric Irrg
a
ng
Document CI vari
a
ble and remove unus
e
d templa
t
e
.
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric Ir
r
g
a
ng
Disabl
e
sphinx
.
ext
.
viewcode
commit
|
commitdiff
|
tree
2020-03-18
M
.
Er
i
c Irrgang
A
dd
s
t
ub
Va
r
ia
b
les docu
m
e
n
tati
o
n t
o
GitLab CI doc
.
commit
|
commitdiff
|
tree
2020-03-17
M
.
Eric
I
r
r
gang
Remove duplicated YAML ke
y
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eri
c
Irrgang
Add document for
containerization i
n
fras
t
ructure
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Ir
r
gang
A
lpha
b
etize list
for readability
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Er
i
c Irrgang
Refo
r
mat arguments for re
a
d
a
b
i
lit
y
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
Def
i
ne
a
n argparse pa
r
ent
p
ar
s
er for
c
o
n
tainer ima
g
e
.
.
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
Build MPI in Do
c
kerfile
.
commit
|
commitdiff
|
tree
2020-03-15
M
.
Eric Irrgang
M
e
r
ge
c
onf
.
py and conf-vars
.
py
.
commit
|
commitdiff
|
tree
2020-03-10
M
.
E
ric Irrgang
D
i
sting
u
ish D
o
c
k
e
r images for d
i
fferent release
r
e
quirements
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric Irrgang
F
r
ee up Dock
e
r
image tag name
s
pace
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric
Irrgang
Re
m
ove duplica
t
ed Gi
t
L
a
b
-
C
I jobs
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
E
ric Irrgang
Re
f
ormat
.
gitlab-c
i
.
y
ml
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric Irrgang
Consolidate logic for whether to use Modula
r
Simu
l
ato
r
.
commit
|
commitdiff
|
tree
2020-03-07
M
.
Eric Ir
r
gang
Manage t
h
e list of
i
mage tags in
D
ocker build script
.
commit
|
commitdiff
|
tree
2020-03-07
M
.
E
r
ic
I
rrgang
M
a
nage the list of image tags in Docker build script
.
commit
|
commitdiff
|
tree
2020-02-27
M
.
Er
i
c Irrgang
Resolve a Python linti
n
g er
r
or
.
commit
|
commitdiff
|
tree
2020-02-27
M
.
Eric Irrgang
Fix broken
Python error check
.
commit
|
commitdiff
|
tree
2020-02-25
M
.
Eric
I
r
r
gan
g
Remove cruft
a
nd reso
l
ve depr
e
cation warnings
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Er
i
c
Irrgang
Fix
d
oc
s
tring bu
g
s
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric
Irrgang
Fix sphinx-b
u
ild option typo
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Er
i
c Irrgang
L
et
comman
d
line_operation accept s
t
d
i
n
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrg
a
ng
Make gmxapi
.
version
.
has_feature warnin
g
mo
r
e
u
seful
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Er
i
c
Irrgang
Use subprocess
.
run
instead of subpro
c
e
s
s
.
check
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgang
Improve gmxapi
.
operatio
n
error handlin
g
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eri
c
Ir
r
gang
Cla
r
ify annot
a
tion abou
t
GitLab CI
D
ocker images
.
commit
|
commitdiff
|
tree
2020-02-21
M
.
Eric Irrg
a
ng
Simp
l
ify G
i
tLab CI Dock
e
rfiles
.
commit
|
commitdiff
|
tree
2020-02-17
M
.
Eric Irrg
a
ng
Establish stubs for doc
u
menti
n
g Git
L
a
b
c
onf
i
gur
a
tion
.
commit
|
commitdiff
|
tree
2020-02-15
M
.
Eri
c
Irrg
a
ng
Reformat
.
g
i
tlab-ci
.
y
m
l
commit
|
commitdiff
|
tree
2020-01-09
M
.
Eric
I
r
r
gang
U
s
e enum f
o
r gmxapi
.
t
ests
u
pport
f
ixture options
.
commit
|
commitdiff
|
tree
next