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Remove an unnecessary transitive dependency of imported CMake target.
2020-11-02
M
.
Eric Irrgang
Remove an u
n
necess
a
ry transitive d
e
pendenc
y
of imported
.
.
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Er
i
c
I
rrgang
Normalize
F
i
n
d
M
PI hints
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric I
r
r
gang
C
lari
f
y
behavior of L
e
gacyMdrunOptio
n
s
.
commit
|
commitdiff
|
tree
2020-10-26
M
.
Eric Irrgang
Tell gmxapi to l
o
ok
f
or MPI, when
a
p
p
r
o
priate
.
commit
|
commitdiff
|
tree
2020-10-22
M
.
Er
i
c Irrgang
U
s
e updated CI
p
ipe
l
ine rules fo
r
Pytho
n
pack
a
g
e t
e
sts
.
commit
|
commitdiff
|
tree
2020-10-20
M
.
E
r
i
c Irrgang
Update gmxapi ve
r
sio
n
details
.
commit
|
commitdiff
|
tree
2020-10-05
M
.
Eric Irrgang
Don
'
t override user provided CMAKE
_
O
S
X_DEPL
O
YMENT_TARGET
.
commit
|
commitdiff
|
tree
2020-10-02
M
.
Er
i
c I
r
rgang
Handle gmxapi tmpi
p
arameter
s
be
t
ter
.
commit
|
commitdiff
|
tree
2020-10-02
M
.
E
r
i
c
Irrgang
Let gmxapi install
a
tion re
c
ord t
h
e GROMACS library
.
.
.
commit
|
commitdiff
|
tree
2020-09-30
M
.
Eri
c
Irrgang
Restrict gmxa
p
i pytest tes
t
s to `
-
nt 2`
commit
|
commitdiff
|
tree
2020-09-30
M
.
E
r
ic Irrgang
Specify O
M
P_N
U
M_
T
H
R
EA
D
S for Pyhon CI sc
r
ipts
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
E
r
ic
I
rrgang
Clarifications for Reso
u
rceAssignment
i
n
t
erface
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric
Irrga
n
g
Support
R
esourceAssignment i
n
terface for
tMPI library
.
.
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irrgang
Allow MP
I
-enabled cl
i
ents to
p
rovide the library
communic
a
tor
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irr
g
ang
Use M
p
iConte
x
tManager
to
provide MPI
c
ommunicato
r
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irrg
a
n
g
Relocate MpiContextMa
n
ager
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irr
g
ang
Interfac
e
up
d
ates allowing client
to provi
d
e MPI com
m
u
n
icat
o
r
.
commit
|
commitdiff
|
tree
2020-09-18
M
.
Eri
c
Irrgang
Improve naming and
d
ocs
.
commit
|
commitdiff
|
tree
2020-09-18
M
.
Eric Irrga
n
g
Docu
m
ent a Mdrunner::B
u
ilde
r
Implemen
t
ation member
.
commit
|
commitdiff
|
tree
2020-09-15
M
.
Eric
Irrgang
Rem
o
ve outd
a
ted workaround
.
commit
|
commitdiff
|
tree
2020-09-14
M
.
Eric Irrgang
R
e
fine the C
M
akeLi
s
ts
.
t
x
t
for MPI
g
m
x
api tests
.
commit
|
commitdiff
|
tree
2020-08-27
M
.
Eric Irrgang
C
l
a
rif
y
t_inputrec a
l
locati
o
n logic in runner
.
cpp
.
commit
|
commitdiff
|
tree
2020-08-21
M
.
Eric
I
rrgang
A
c
ce
p
t Python vers
i
on
s
h
igher
than 3
.
8
.
commit
|
commitdiff
|
tree
2020-08-21
M
.
E
r
ic Irrgan
g
Remove condi
t
ional for
C
M
ake < 3
.
12
.
commit
|
commitdiff
|
tree
2020-08-18
M
.
Eric Irrgang
Allow more granularity
f
or pu
b
lic interface
s
in build
.
.
.
commit
|
commitdiff
|
tree
2020-08-03
M
.
Eric
I
rrgan
g
Prevent fa
i
l
e
d commandline_operation
f
r
o
m pub
l
i
s
hing
.
.
.
commit
|
commitdiff
|
tree
2020-08-03
M
.
Eric Irrg
a
ng
Mino
r
additions to g
m
xapi install
.
rst
commit
|
commitdiff
|
tree
2020-08-03
M
.
Eri
c
Ir
r
g
a
ng
Use import
l
i
b_resour
c
es in P
y
t
h
on 3
.
6
i
mages
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
Er
i
c Irrgang
Normalize d
o
cker image names
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric Irrgang
Fi
x
some minor typeset
t
ing issues
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eri
c
I
r
rgan
g
Improv
e
ins
t
all
d
ocs links
.
commit
|
commitdiff
|
tree
2020-07-30
M
.
Eric Irrgang
Move sources
for lib
g
mxapi
.
commit
|
commitdiff
|
tree
2020-07-30
M
.
Eric Irrgang
Remove
d
isabl
e
d test for su
p
erseded feature
.
commit
|
commitdiff
|
tree
2020-07-30
M
.
Eric Irrgang
Ignore a
g
e
nerated file
.
commit
|
commitdiff
|
tree
2020-07-15
M
.
Eric Irrg
a
ng
Begi
n
moving instal
l
ed int
e
rface to `api/`
commit
|
commitdiff
|
tree
2020-07-10
M
.
Eric Irr
g
ang
Fix
libgromacs CMa
k
e target insta
l
l synta
x
.
commit
|
commitdiff
|
tree
2020-06-27
M
.
Eric Irrg
a
ng
A
dd mi
s
si
n
g ABI h
e
a
d
er
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Imp
l
ement SimulatorBuilder
.
add
(
) for BoxD
e
for
m
ation
H
and
l
e
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eri
c
Irrga
n
g
Use TopologyDa
t
a
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Use IonSwa
p
ping parameter
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
I
r
rgang
Use
CenterOfMassPu
l
ling
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eri
c
Irrgang
Us
e
ReplicaExc
h
ange member instead
of build() arg
u
ment
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgan
g
Us
e
SimulatorM
o
d
ules parameter
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
E
ric Irrga
n
g
Use Interacti
v
e
MD S
i
mulator
B
uild
e
r
par
a
meter
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Us
e
L
e
g
acyInput
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
I
rrgang
U
s
e Constra
i
nts
P
a
ram
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric I
r
rgang
Mov
e
Profiling pa
r
a
m
eter
o
u
t of
simulatorbuilder
.
b
u
ild()
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrg
a
ng
Use Simu
l
at
o
rEnv
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Im
p
lem
e
nt remaining Si
m
ula
t
or
B
u
i
lder
.
add() methods
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgan
g
Interface f
o
r remaining Simulat
o
rB
u
i
lde
r
.
add() methods
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eri
c
Irrgang
Simulator
B
u
i
lder
.
add() f
o
r StopHandlerBui
l
der
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
Irr
g
ang
Imple
m
en
t
S
i
mul
a
torBuilder
.
build()
commit
|
commitdiff
|
tree
2020-06-22
M
.
Er
i
c Irrgang
Reformat
pa
i
r
s
.
cpp
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric Irrgang
Use
Gromacs::gmx target to hi
n
t gmxapi tests
.
commit
|
commitdiff
|
tree
2020-06-19
M
.
Eric Irrgang
Remove workaround fo
r
gcc bug 58
2
65
.
commit
|
commitdiff
|
tree
2020-06-16
M
.
Eri
c
Irrgang
Improve pyt
e
s
t output
h
andling
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
E
ri
c
Irrgang
Compartmen
t
al
i
ze job rules
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eri
c
I
rrga
n
g
Improve usa
g
e of P
y
thon l
o
gging
m
odule
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric Irrgang
R
e
m
o
v
e unused (and broken)
i
mage from Docker image
.
.
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Er
i
c Irrgang
Docker image bui
l
ds: si
m
p
lify doxygen v
e
rsion handling
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Er
i
c Irrgang
Docke
r
image buil
d
s: move d
o
xygen hand
l
ing to a separate
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
E
r
ic Irrga
n
g
Exte
n
d MPI ensembl
e
testing for gmxapi
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
E
r
ic I
r
rgang
E
n
able MP
I
ensembl
e
testing for gmxap
i
.
commit
|
commitdiff
|
tree
2020-05-24
M
.
Er
i
c Irrgang
Enabl
e
MPI ensemble
t
esting for
g
mxapi
.
commit
|
commitdiff
|
tree
2020-05-21
M
.
Eric Irrgang
Norma
l
ize gmxapi related relea
s
e-2020 job logic
.
commit
|
commitdiff
|
tree
2020-05-20
M
.
Eric
I
rrga
n
g
Ma
k
e
sure image
s
have /us
r
/bin/python
commit
|
commitdiff
|
tree
2020-05-14
M
.
E
ric Irrgan
g
Upda
t
e docker
image build scripts for master branch
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
Er
i
c Ir
r
gang
Make su
r
e CI scrip
t
can c
a
ll /bin/env python`
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgang
Min
o
r
c
l
ea
n
up to buildall
.
sh
commit
|
commitdiff
|
tree
2020-05-14
M
.
E
ri
c
Irrga
n
g
Allow llvm option already used in buildall
.
sh script
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
Eric
Irrgang
Update h
e
a
der
sorting
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
Eric Irrgang
Requ
i
re C++
1
7 s
t
andard and S
T
L featur
e
s
.
commit
|
commitdiff
|
tree
2020-04-29
M
.
Er
i
c
Irrgang
Apply m
o
r
e gran
u
lar CTest time-ou
t
policy
.
commit
|
commitdiff
|
tree
2020-04-25
M
.
Eric Irrgang
Note
C
U
D
A b
u
ilds in job
n
ames
.
commit
|
commitdiff
|
tree
2020-04-24
M
.
Eric
I
rrgang
Only set GMX_
P
YTHO
N
_PACKAGE=ON where needed
.
commit
|
commitdiff
|
tree
2020-04-15
M
.
E
ric Irrgan
g
Ch
a
nge default C
M
ake version to 3
.
1
3
.
0 for CI images
.
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eric Irrgang
Requi
r
e CMake >=3
.
13
.
commit
|
commitdiff
|
tree
2020-04-08
M
.
Eric Irrgan
g
Explicitly set UTF-8 encoding for
g
m
x
a
pi CLI
i
n
teractio
n
.
commit
|
commitdiff
|
tree
2020-04-01
M
.
Eric Irrg
a
ng
Avoid accidentally initializing pyenv in CI images
.
commit
|
commitdiff
|
tree
2020-03-25
M
.
Er
i
c Irrga
n
g
Mo
c
k hpccm import so infrastr
u
cture d
o
cs
b
uild eas
i
ly
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Extra
c
t
l
ogic for whe
n
C
I
j
o
b
s execu
t
e
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Normalize
some
m
ore
j
o
b
n
a
mes
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
ric Irrga
n
g
Simplif
y
ar
c
h
ive
.
gitlab-ci
.
y
m
l
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrga
n
g
Remove redunda
n
t jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
ic Ir
r
g
a
ng
Fix
d
u
p
lic
a
te variables par
a
me
t
e
r
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
I
rrgang
Add require
d
I
n
frast
r
ucture f
o
r Gitlab mer
g
e
s
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irr
g
ang
Normalize naming for gromacs build/testin
g
j
o
bs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eri
c
Irrgang
Remove some u
n
necessa
r
y indirectio
n
in job
definiti
o
ns
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric I
r
rg
a
ng
Con
s
olid
a
te
.
use-clangX CI job m
i
x-in
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Consolida
t
e
.
use-gccX CI j
o
b mix-in
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic
I
rrgang
Adopt
CI job
n
amin
g
g
uideline
s
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
ric Irrgang
Normalize Gi
t
Lab-
C
I *cache*
p
ar
a
meter
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c Ir
r
gan
g
Me
r
ge envi
r
onment support i
n
t
o
global
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
ric Irrgang
Move
.
build-template
.
yml
d
e
finit
i
ons c
l
o
se
r
to
p
o
in
t
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
ric Irrg
a
ng
M
e
rge *-te
s
t-template
.
yml into
testing-mat
r
ix
.
gitl
a
b
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
ric Irrgang
Merge
.
t
est-runner-te
m
plate
.
y
ml i
n
to testing-matri
x
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Mer
g
e
.
te
s
t-script-templat
e
.
yml in
t
o test
i
n
g-ma
t
rix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge
.
reg
r
e
s
sionte
s
t
-templat
e
.
y
ml into archive config
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Ir
r
g
a
ng
Consolidat
e
do
c
u
m
e
ntation templat
e
s
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Irrgang
Reorganize rele
a
se templates
.
commit
|
commitdiff
|
tree
next