Container code #5250

unkcpz · 2021-12-06T23:24:39Z

There are the following major changes in this PR:

For the job script generated, if there are $ contained in the string, it will not be escaped in single quotes.
A ContainerCode class is created to represent the code running in the container
The command-line interface for setting this ContainerCode instant is added

Since the container set is now included in the setting of the container code, which I think for the production using this should be separated, the implementation of the verdi code setup --on-container interface is a bit of a mess, all the options are in the code setup subcommand.

yakutovicha

Please see my comments below.

aiida/cmdline/commands/cmd_code.py

aiida/cmdline/params/options/commands/code.py

yakutovicha · 2021-12-08T15:58:41Z

aiida/cmdline/params/options/commands/code.py

@@ -68,11 +84,89 @@ def validate_label_uniqueness(ctx, _, value):
    return value


+ON_CONTAINER = OverridableOption(


I wonder if "on_container" should be a separate option. Maybe instead of having the "ON_COMPUTER" option we call it "CODE_LOCATION" and provide 3 choices: on a computer, on a container, local. Something like that.

I agree that these three cases are related; the downside of your suggestion is that we would need to break backwards compatibility.
At this stage I would rather vote for a separate option that is turned off by default.

yakutovicha · 2021-12-08T16:08:45Z

aiida/orm/nodes/data/container_code.py

+__all__ = ('ContainerCode',)
+
+
+class ContainerCode(Code):


Honestly, I am not convinced anymore whether creating a new ContainerCode class is better than adding a few more argument to the standard Code

We don't know yet how exactly we want to represent all the container metadata, so I think going with a subclass is the right way for now.

Honestly, I am not convinced anymore whether creating a new ContainerCode class is better than adding a few more argument to the standard Code

Would you mind sharing why? That route has been tried multiple times (local and remote for Code, mesh and explicit for KpointsData) and it always creates a lot of confusion, both in the code and for the user.

ltalirz

thanks @unkcpz - most of this looks good to me, and is in line with what we discussed.

just a couple of comments, mostly on naming

ltalirz · 2021-12-08T11:13:28Z

aiida/orm/__init__.py

@@ -47,6 +47,7 @@
    'Comment',
    'Computer',
    'ComputerEntityLoader',
+    'ContainerCode',


Alternative name: Container and ContainerizedCode

I don't have strong preferences for any of these options though, also ContainerCode is fine.

In this case I'd go for ContainerCode: it makes it clear it's a Code (actually it's a subclass) and it's a bit shorter than ContainerizedCode

I would personally definitely keep the Code suffix. Also I think ContainerizedCode is more "correct" and therefore for me clearer. I usually don't mind names that are a bit longer if that makes them clearer. But I could also live with ContainerCode if others prefer this.

ltalirz · 2021-12-08T11:16:10Z

aiida/orm/nodes/data/container_code.py

+    def __init__(
+        self,
+        computer=None,
+        cmd_tmpl=None,


I don't think abbreviations are necessary here.
command_template is perfectly fine and easier to read

ltalirz · 2021-12-09T09:21:07Z

aiida/orm/nodes/data/container_code.py

+
+        self.set_attribute('container_exec_path', container_exec_path)
+
+    def get_container_exec_path(self):


I propose container_command, in analogy to https://docs.docker.com/engine/reference/run/

ltalirz · 2021-12-09T09:25:10Z

aiida/orm/nodes/data/container_code.py

+__all__ = ('ContainerCode',)
+
+
+class ContainerCode(Code):


We don't know yet how exactly we want to represent all the container metadata, so I think going with a subclass is the right way for now.

aiida/cmdline/commands/cmd_code.py

ltalirz · 2021-12-09T21:46:52Z

aiida/cmdline/params/options/commands/code.py

+CONTAINER_CMDLINE_TMPL = OverridableOption(
+    '--container-cmdline-tmpl',
+    prompt='container cmdline params tmpl',
+    default='sarus run --mount=src=$PWD,dst=/workir,type=bind --workdir /workdir {image}',


I believe this should default to singularity instead, since it is way more popular.

I would perhaps call this container-engine-command (I don't think "template" needs to be part of the name; we also don't call the work directory "template")

Note that there is a typo! the first time you say /workir instead of /workdir

ltalirz · 2021-12-09T21:47:11Z

aiida/cmdline/params/options/commands/code.py

 ON_COMPUTER = OverridableOption(
    '--on-computer/--store-in-db',
    is_eager=False,
    default=True,
    cls=InteractiveOption,
+    required_fn=is_not_on_container,


I was also originally thinking that the three options are mutually exclusive, but you're right - we could have containerised code that runs both 'on computer' or 'in-db'. @unkcpz did you test the two cases?

What is this in-db? it is the other way to say for the local code, no? So either we on_computer or 'not_on_computer' which is local (in-db?) or we on_container?

ltalirz · 2021-12-09T21:50:46Z

aiida/common/escaping.py

@@ -40,6 +40,10 @@ def escape_for_bash(str_to_escape):

    str_to_escape = str(str_to_escape)

+    # dont espace when string contain $ symbol, usually this is for ENV variable


Oh, this fix is way too far-reaching; it will affect any string that contains a dollar sign, not just the one we are looking at.

Can you provide a link to the issue that @giovannipizzi mentioned where they discuss the pros/cons of using single/double quotes?

I agree this is too much...
Also note the spelling dont -> don't, espace -> escape

The issue is #4836

Shall we add an optional parameter to escape_for_bash, use_double_quotes=False? If True, one should do (untested)

escaped_quotes = str_to_escape.replace('"', '''"'"'"''') return f'"{escaped_quotes}"'

(obvious, no? :-P)

Then, the question however becomes: "who decides which quotes to use?"

Option 1: the new string container-engine-command is escaped with double quotes, the rest with single quotes (backward compatibility). However, this does not address #4836 and it will be complex for users to remember which is quoted how.
Option 2: we also ask one more thing to users: use double quotes instead of single quotes for escaping (default false). Is this too much?

I would vote for option 2. But this prompt setup question should be in the computer setup stage just after the scheduler setting there, I assume.

aiida/cmdline/params/options/commands/code.py

ltalirz · 2021-12-09T21:56:26Z

aiida/orm/utils/loaders.py

+        return ContainerCode
+
+    @classmethod
+    def _get_query_builder_label_identifier(cls, identifier, classes, operator='==', project='*'):


Are you changing something in this method?

In a quick browse I didn't see anything specific to the container code (but I might be wrong).
You might be able to subclass CodeEntityLoader.

As described above, if we simply make the entry point core.code.containerized then load_code can be used and none of this extra code is needed

ltalirz

thanks @unkcpz - most of this looks good to me, and is in line with what we discussed.

just a couple of comments, mostly on naming

giovannipizzi

Some additional comments to be taken into account.

One important thing: before merging it would be important to test this (both ContainerCode in mode ON_COMPUTER and in mode STORE_AND_UPLOAD) to check it actually works. In can give you a path of a pw code I already prepared in sarus on eiger, if you want to try. You could prepare a simple container with python in it and check that you can upload a python script and run it in mode STORE_AND_UPLOAD.

Actually, it would be good to add integration tests where we actually run one of these codes among the tests? Using docker without MPI as an example? I feel (but I'm not sure) that there should be already examples of this for the add code, and docker should be already available in the GitHub actions.

giovannipizzi · 2021-12-09T22:07:38Z

aiida/cmdline/params/options/commands/code.py

+CONTAINER_CMDLINE_TMPL = OverridableOption(
+    '--container-cmdline-tmpl',
+    prompt='container cmdline params tmpl',
+    default='sarus run --mount=src=$PWD,dst=/workir,type=bind --workdir /workdir {image}',


Note that there is a typo! the first time you say /workir instead of /workdir

giovannipizzi · 2021-12-09T22:09:16Z

aiida/cmdline/params/options/commands/code.py

 ON_COMPUTER = OverridableOption(
    '--on-computer/--store-in-db',
    is_eager=False,
    default=True,
    cls=InteractiveOption,
+    required_fn=is_not_on_container,


I was also originally thinking that the three options are mutually exclusive, but you're right - we could have containerised code that runs both 'on computer' or 'in-db'. @unkcpz did you test the two cases?

giovannipizzi · 2021-12-09T22:15:46Z

aiida/common/escaping.py

@@ -40,6 +40,10 @@ def escape_for_bash(str_to_escape):

    str_to_escape = str(str_to_escape)

+    # dont espace when string contain $ symbol, usually this is for ENV variable


I agree this is too much...
Also note the spelling dont -> don't, espace -> escape

The issue is #4836

Shall we add an optional parameter to escape_for_bash, use_double_quotes=False? If True, one should do (untested)

escaped_quotes = str_to_escape.replace('"', '''"'"'"''') return f'"{escaped_quotes}"'

(obvious, no? :-P)

Then, the question however becomes: "who decides which quotes to use?"

Option 1: the new string container-engine-command is escaped with double quotes, the rest with single quotes (backward compatibility). However, this does not address #4836 and it will be complex for users to remember which is quoted how.
Option 2: we also ask one more thing to users: use double quotes instead of single quotes for escaping (default false). Is this too much?

giovannipizzi · 2021-12-09T22:17:08Z

aiida/engine/daemon/execmanager.py

@@ -86,7 +87,7 @@ def upload_calculation(
    computer = node.computer

    codes_info = calc_info.codes_info
-    input_codes = [load_node(_.code_uuid, sub_classes=(Code,)) for _ in codes_info]
+    input_codes = [load_node(_.code_uuid, sub_classes=(Code, ContainerCode)) for _ in codes_info]


Is this really needed since ContainerCode is a subclass? (maybe it is, I didn't check the underlying code). Same question in at least another point below.

Whether it is a sub-class in Python doesn't matter. What matters is the structuring of the entry points, because that is what the query builder uses. So as long as Code = core.code and ContainerCode = core.code.container, then querying for all Code's will also match all ContainerCode's, unless subclassing is explicitly turned off. Note that the load_node call here should just be replaced with load_code which is the standard for querying for codes.

giovannipizzi · 2021-12-09T22:19:44Z

aiida/engine/processes/calcjobs/calcjob.py

@@ -710,6 +711,12 @@ def presubmit(self, folder: Folder) -> CalcInfo:
                this_argv = [this_code.get_execname()
                             ] + (code_info.cmdline_params if code_info.cmdline_params is not None else [])

+            # set this_argv only for container code
+            if isinstance(this_code, ContainerCode):


This is completely overriding the behaviour above? I.e., this e.g. is ignoring the behaviour of this_withmpi and not putting the mpi_args, that I think is incorrect?

giovannipizzi · 2021-12-09T22:24:47Z

aiida/orm/nodes/data/container_code.py

+        """Get image name"""
+        return self.get_attribute('image', '')
+
+    def container_cmd_params(self):


Let's check Leo's suggestion for the name, above (I liked it). In any case, let's use the same name for the function and the attribute, to avoid confusion in users when they call it via the API or when they query for it via the QueryBuilder. Finally, for consistency, let's add get_ in front. So, e.g., container_engine_command for the attribute and get_container_engine_command for the method

aiida/orm/utils/loaders.py

setup.json

giovannipizzi · 2021-12-09T22:28:09Z

tests/common/test_escaping.py

@@ -20,6 +20,7 @@ def test_escape_for_bash():
        ["string with a ' single quote", """'string with a '"'"' single quote'"""],
        [1, "'1'"],
        [2.0, "'2.0'"],
+        ['$PWD', '$PWD'],


to be adapted according to my comment above (and testing both single-quoted escaping, i.e. now, and double-quoted escaping - essentially copying the tests an swapping all single quote with double quotes and vice versa

tests/engine/processes/calcjobs/test_calc_job/test_container_code.sh

giovannipizzi · 2021-12-09T22:39:53Z

There are already quite a few reviews, but I added @sphuber if he wants to have an eye (not critical if he doesn't have time) since there are quite a few things to be careful about (entry point names, subclassing, ...)

sphuber

Thanks @unkcpz . I have given this a quick read, but I haven't really gone into depth of the ContainerCode implementation for now, since I haven't been present during the meetings. So I trust the implementation is ok.

The main problem that I see is that we are making the already complex verdi code setup even more complex. The fact that this endpoint is used for three different classes feels a bit problematic. We have already had plenty of problems with the command merely supporting local and remote codes, but I feel this will increase the complexity signifcantly. Now I am not sure if we can or should address this now, but I think that in the future an approach more in the sense of the transport commands, where each plugin can provide their own CLI subcommand, would be the way to go. That solution is not without its own problems for sure, but I think that will be better in the end.

aiida/engine/processes/calcjobs/calcjob.py

sphuber · 2021-12-10T08:40:09Z

aiida/orm/__init__.py

@@ -47,6 +47,7 @@
    'Comment',
    'Computer',
    'ComputerEntityLoader',
+    'ContainerCode',


I would personally definitely keep the Code suffix. Also I think ContainerizedCode is more "correct" and therefore for me clearer. I usually don't mind names that are a bit longer if that makes them clearer. But I could also live with ContainerCode if others prefer this.

sphuber · 2021-12-10T08:42:02Z

aiida/orm/nodes/data/container_code.py

+__all__ = ('ContainerCode',)
+
+
+class ContainerCode(Code):


Honestly, I am not convinced anymore whether creating a new ContainerCode class is better than adding a few more argument to the standard Code

Would you mind sharing why? That route has been tried multiple times (local and remote for Code, mesh and explicit for KpointsData) and it always creates a lot of confusion, both in the code and for the user.

aiida/orm/nodes/data/container_code.py

sphuber · 2021-12-10T08:44:47Z

aiida/orm/utils/builders/code.py

@@ -222,3 +236,4 @@ def is_local(self):
    class CodeType(enum.Enum):
        STORE_AND_UPLOAD = 'store in the db and upload'
        ON_COMPUTER = 'on computer'
+        ON_CONTAINER = 'on container'


Suggested change

ON_CONTAINER = 'on container'

ON_CONTAINER = 'on container'

Would go with CONTAINERIZED or CONTAINER here.

aiida/orm/utils/loaders.py

sphuber · 2021-12-10T08:49:02Z

aiida/orm/utils/loaders.py

+        return ContainerCode
+
+    @classmethod
+    def _get_query_builder_label_identifier(cls, identifier, classes, operator='==', project='*'):


As described above, if we simply make the entry point core.code.containerized then load_code can be used and none of this extra code is needed

ltalirz · 2022-01-10T14:48:07Z

@unkcpz What is the status of this?

I guess the 2.0 release candidate is due by Jan 15th, would be good to get this in?

unkcpz · 2022-01-10T14:50:19Z

Thanks for headup @ltalirz, I am cleaning up the commits and working on this today.

unkcpz · 2022-01-10T18:44:49Z

Got the error in CI https://github.com/aiidateam/aiida-core/runs/4765450356?check_suite_focus=true:

verdi -p test_${AIIDA_TEST_BACKEND} run ${SYSTEM_TESTS}/test_daemon.py
Running the `ArithmeticAddCalculation`
Warning: could not parse scheduler output: the `_scheduler-stderr.txt` file is missing
Warning: could not parse scheduler output: the `_scheduler-stdout.txt` file is missing
Warning: output parser returned exit code<310>: The output file could not be read.

It only appears in this branch, not sure which file change causing this. I can reproduce it in my local machine.

EDIT: By rollback escaping change this error is fixed although the _aiidasubmit.sh generated by two branches are all the same, very strange.

unkcpz · 2022-01-10T18:52:10Z

Another issue that block me to finish this PR is that to using docker as an example to configure the add code and run in containerized code, the redirection of input and output are confused. The symbol < and > to redirect the input and output cannot be used in the containized command. That is to say, we can not run

docker run -it -v $PWD:/workdir:ro ubuntu /bin/bash < aiida.in > aiida.out

But

docker run -it -v $PWD:/workdir:ro ubuntu sh -c '/bin/bash < aiida.in > aiida.out'

This also happened if we want (and we should) to keep on using the > and < in job script.

I am thinking maybe it is always safe to put the command without containized code after sh -c (not tested yet)? for example for command:

'mpirun' '-np' '1' '/home/aiida/.conda/envs/quantum-espresso-6.7/bin/pw.x' '-in' 'aiida.in'  > 'aiida.out'

When switch to containerized code we have:

<containerized specific command> 'sh' '-c' 'mpirun -np 1 /home/aiida/.conda/envs/quantum-espresso-6.7/bin/pw.x -in aiida.in  > aiida.out'

ltalirz · 2022-01-10T21:41:07Z

I think you are correct that you will need extra quotes around the command that is to be run inside the container.

You don't necessarily need to remove the quotes around the individual components - one could also escape them as in

<containerized specific command> '\'mpirun\' \'-np 1\' \'/home/aiida/.conda/envs/quantum-espresso-6.7/bin/pw.x\' \'-in\' \'aiida.in\'  > \'aiida.out\''

if that's easier (isn't there a way in AiiDA to do this automatically?)

ltalirz · 2022-01-10T21:43:56Z

Hm... upon closer look: what about the -a option in docker run?
https://docs.docker.com/engine/reference/run/#foreground
https://stackoverflow.com/a/50161815/1069467

unkcpz · 2022-01-11T00:40:06Z

Hm... upon closer look: what about the -a option in docker run?

Thanks @ltalirz. Yes, I saw that, there are ways to pass variables instead of using redirections <. We can also do:

docker run -it -v $PWD:/workdir:rw -w /workdir ubuntu /bin/bash  aiida.in > aiida.out

However, if I understand it correctly, it is defined in the calcjob plugins how to pass the input, either use -in for PwCalcJob or < for Add CalcJob. In principle, I think we should not override this.

ltalirz · 2022-01-11T09:21:00Z

Yes, sorry, forget what I said (I was a bit tired already ;-) ).

I think it is the right approach to have the directory mounted and, from thereon, make sure that the stdout/stderr redirection to files happens inside the container.

for more information, see https://pre-commit.ci

use `container-engine-command`, `is_containerized`, `container_command`, `ContainerizedCode`.

for more information, see https://pre-commit.ci

ltalirz · 2022-03-09T10:55:47Z

@unkcpz are you still waiting for something in particular with this PR?

unkcpz · 2022-03-09T11:10:12Z

Yes, I am waiting for #5350 get merged. More commits are now based on this PR and in my forked repo.

ltalirz · 2022-04-04T15:05:48Z

Hey @unkcpz , now that #5350 has been merged, would you be able to update this PR?

I think container support is a key feature for 2.0

unkcpz · 2022-04-04T15:10:05Z

Hi @ltalirz, thanks for the head up. I have other stuff in my hands and already have containerized code PR to finish in my schedule but after Thursday this week. Will take some time to focus on this then.

sphuber · 2022-05-19T13:50:31Z

@unkcpz think this PR can be closed, correct? Majority of functionality has been merged in other PRs and the final addition of the code plugins is now taken care of in #5507

unkcpz · 2022-05-19T13:52:33Z

@sphuber yes. I close it. Thanks for head up.

unkcpz marked this pull request as draft December 6, 2021 23:24

unkcpz force-pushed the container-code branch 2 times, most recently from 43c02ae to ba21194 Compare December 8, 2021 10:53

unkcpz requested review from ltalirz and yakutovicha December 8, 2021 11:04

unkcpz force-pushed the container-code branch from 64a5f82 to 0016e90 Compare December 8, 2021 13:25

yakutovicha reviewed Dec 8, 2021

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unkcpz force-pushed the container-code branch from 82575eb to 2821540 Compare December 9, 2021 20:49

unkcpz requested a review from yakutovicha December 9, 2021 21:04

ltalirz suggested changes Dec 9, 2021

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giovannipizzi requested changes Dec 9, 2021

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giovannipizzi requested a review from sphuber December 9, 2021 22:39

sphuber requested changes Dec 10, 2021

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This was referenced Dec 16, 2021

De-couple file upload/download from scheduler communication methods #5084

Open

Double quote escape for bash script #5280

Closed

unkcpz force-pushed the container-code branch 4 times, most recently from 7df6adb to 15de2d6 Compare January 10, 2022 18:05

unkcpz force-pushed the container-code branch from c7bfe0a to 52bbeab Compare January 10, 2022 21:02

unkcpz and others added 16 commits February 9, 2022 00:30

test for container code by calcjob

60049ce

ugly implementaion of code setup CMD for container code

7d99ace

add template for the sarus cmd parameters

cba54e5

use tmpl to set sarus command

1ea9e5e

do not escape '$' in bash script

00aa846

rename parameters of ContainerCode init

235b67b

cmdline for sarus

aa1bd86

clean ContainerCode class

b54e6e2

rollback to only set image in tmpl

c915cb2

dont escape when there is $ cmdline param

34812cc

[pre-commit.ci] auto fixes from pre-commit.com hooks

3284580

for more information, see https://pre-commit.ci

rename to ContainerizedCode

ee8b20b

rename the variables

97d994a

use `container-engine-command`, `is_containerized`, `container_command`, `ContainerizedCode`.

review

10505cc

more

dbcaaed

entry point issue fix

9bc4d3d

unkcpz force-pushed the container-code branch from ef0454d to 8ffb104 Compare February 9, 2022 23:54

combine append and cmdline_params quotes control

5bf1a9b

unkcpz force-pushed the container-code branch from 7a87387 to 5bf1a9b Compare February 10, 2022 00:04

[pre-commit.ci] auto fixes from pre-commit.com hooks

b12d6fa

for more information, see https://pre-commit.ci

unkcpz mentioned this pull request Apr 8, 2022

Containerized code: double quotes setting of computer and code setup #5478

Merged

unkcpz mentioned this pull request Apr 29, 2022

containerized code: setting and running containerized code (docker, sarus, singularity, conda) #5507

Closed

5 tasks

unkcpz closed this May 19, 2022

unkcpz deleted the container-code branch May 19, 2022 13:52

		@@ -68,11 +84,89 @@ def validate_label_uniqueness(ctx, _, value):
		return value


		ON_CONTAINER = OverridableOption(


		self.set_attribute('container_exec_path', container_exec_path)

		def get_container_exec_path(self):

		@@ -40,6 +40,10 @@ def escape_for_bash(str_to_escape):

		str_to_escape = str(str_to_escape)

		# dont espace when string contain $ symbol, usually this is for ENV variable

Container code #5250

Container code #5250

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