lio | Linear implementation of DFT calculations | GPU library

by MALBECC C++ Version: LIO-2020 License: GPL-2.0

X-Ray Key Features Code Snippets Community Discussions(10)Vulnerabilities Install Support

kandi X-RAY | lio Summary

lio is a C++ library typically used in Hardware, GPU applications. lio has no bugs, it has no vulnerabilities, it has a Strong Copyleft License and it has low support. You can download it from GitHub.

LIO is a Quantum Mechanical software based on Density Functional Theory (DFT) and real time Time Dependent Density Functional Theory (TD-DFT). The most computationally intensive calculations are ported to use graphical processors which support CUDA (e.g. Nvidia Maxwell, Fermi, Kepler and Tesla families).

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Quality

Security

License

Reuse

Support

lio has a low active ecosystem.

It has 20 star(s) with 19 fork(s). There are 14 watchers for this library.

It had no major release in the last 12 months.

There are 19 open issues and 123 have been closed. On average issues are closed in 457 days. There are no pull requests.

It has a neutral sentiment in the developer community.

The latest version of lio is LIO-2020

Quality

lio has 0 bugs and 0 code smells.

Security

lio has no vulnerabilities reported, and its dependent libraries have no vulnerabilities reported.

lio code analysis shows 0 unresolved vulnerabilities.

There are 0 security hotspots that need review.

License

lio is licensed under the GPL-2.0 License. This license is Strong Copyleft.

Strong Copyleft licenses enforce sharing, and you can use them when creating open source projects.

Reuse

lio releases are available to install and integrate.

Installation instructions, examples and code snippets are available.

It has 535 lines of code, 25 functions and 17 files.

It has low code complexity. Code complexity directly impacts maintainability of the code.

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lio Key Features

No Key Features are available at this moment for lio.

lio Examples and Code Snippets

No Code Snippets are available at this moment for lio.

Community Discussions

Trending Discussions on lio

java.lang.VerifyError: Operand stack overflow for google-ads API and SBT

How to fix incompatible jars

Inserting a character into a string in NASM

certmanager implementation in the fabric8

Pandas: How to make pivot table keeping the original rows order?

Idris 2 cannot find Control.Linear.LIO module

WHERE Statement - Multiple conditions - adding 2 more

How to model the rows in getData() since i have nested JSON data?

How to read data from an excel and push into an array in asp.net?

How to convert a String to a searchable Array in dart?

QUESTION

java.lang.VerifyError: Operand stack overflow for google-ads API and SBT

Asked 2022-Mar-03 at 07:10

I am trying to migrate from Google-AdWords to google-ads-v10 API in spark 3.1.1 in EMR. I am facing some dependency issues due to conflicts with existing jars. Initially, we were facing a dependency related to Protobuf jar:

...

ANSWER

Answered 2022-Mar-02 at 18:58

I had a similar issue and I changed the assembly merge strategy to this:

Source https://stackoverflow.com/questions/71322912

QUESTION

How to fix incompatible jars

Asked 2022-Feb-06 at 14:59

I'm using a gradle wrapper on Gradle 4.10.1 and JVM 1.8.0_282 (AdoptOpenJDK 25.282-b08) (quite old I know).

My build.gradle originally looked like this:

...

ANSWER

Answered 2022-Feb-06 at 14:59

This is because of an incompatibility in the grpc JARs. You may have to modify the versions of the other com.google.cloud JARs to make sure that they are compatible. Here is an issue from the upstream project where they recommend a Google Cloud Libraries BOM to simplify managing versions of these libraries and hopefully avoid conflicts like this. Since you are on Gradle 4.10.1 you can either use the feature preview for BOM support or use the Spring Dependency Management plugin.

Source https://stackoverflow.com/questions/70994755

QUESTION

Inserting a character into a string in NASM

Asked 2021-Dec-14 at 01:24

I'm trying to do a very simple assembly exercise with NASM, but the everything I've been taught suggests this should work, yet it doesn't.

It's supposed to iterate through the string "Burning The Midnight Oil," and place the characters into dest in reverse, so that it prints "liO thgindiM ehT gninruB" to the output. It does not. It just prints the string of x's, no matter what I do to change it.

What am I missing here? How can I edit the contents of dest after I create it? I am so tired.

...

ANSWER

Answered 2021-Dec-14 at 01:24

The program starts executing at the _start label. You immediately display and exit even before processing the string! Move the loop code at _start:.

Your len: equ $ - dest includes the newline code (10). That's wrong! You must leave that byte where it is.

Source https://stackoverflow.com/questions/70342664

QUESTION

certmanager implementation in the fabric8

Asked 2021-Oct-23 at 07:37

I read an article https://developers.redhat.com/articles/2021/07/16/whats-new-fabric8-kubernetes-client-version-550#new_features_in_fabric8_kubernetes_client_5_5_0, it mentioned in 5.5 release it adds "Certification management", however, seem I could not find any source codes related to it in fabric8 repo.

when I run a simple code like this

...

ANSWER

Answered 2021-Oct-23 at 07:37

You wouldn't find CertManager related features in kubernetes-client jar itself. All Fabric8 Kubernetes Client Extensions are available via their own individual jars. For CertManager, you need to add this dependency:

Maven:

Source https://stackoverflow.com/questions/69681125

QUESTION

Pandas: How to make pivot table keeping the original rows order?

Asked 2021-Aug-27 at 10:56

I have the following dataset:

...(index) category segment ytd2018 ytd2019 Evolution 5 Abcd Online 10742936.6 12150003.8 13.1% 14 AMG Online 1501003.0 1666728.3 11.0% 2 LEP Offline 22515733.3 25783157.9 14.5% 11 AMG Offline 8451094.8 10498181.7 24.2% 3 Perq Offline 2865522.5 3487813.1 21.7% 12 AMG Offline 1211140.9 1669279.0 37.8% 4 Lio Online 1238761.4 990406.4 -20.0% 13 AMG Online 1101728.3 885455.7 -19.6% 1 HEPT Offline 9754877.7 11461190.1 17.5% 10 AMG Offline 2228371.4 3242144.4 45.5% 7 Slid Online 5837929.8 11159962.2 91.2% 16 AMG Offline 1178883.7 2733493.8 131.9% 0 NPD Online 2435918.4 3150325.3 29.3%

*I have sorted the dataset, so AMG is subcategory, e.g. under Lio, the originally AMG was AMG Lio, so I deleted the second word

I want to have the following output:

Right in that order from the dataset. It's important the original data sequence of category be retained.

Thank you in advance!

...

ANSWER

Answered 2021-Aug-27 at 09:21

You can try:

Source https://stackoverflow.com/questions/68950611

QUESTION

Idris 2 cannot find Control.Linear.LIO module

Asked 2021-Aug-19 at 16:27

I'm trying to write some Idris 2 code reimplementing the examples shown in the Idris2 paper. When trying to import the L type by setting import Control.Linear.LIO and loading the file, I get the following error in the Repl:

Error: Module Control.Linear.LIO not found

Any suggestions?

...

ANSWER

Answered 2021-Aug-19 at 16:27

You need to explicitly include contrib as a package. Run Idris like

Source https://stackoverflow.com/questions/68848110

QUESTION

WHERE Statement - Multiple conditions - adding 2 more

Asked 2021-Aug-04 at 17:17

I can't quite get my conditions correct to alter an existing query that works.

...

ANSWER

Answered 2021-Aug-04 at 17:17

if you want to exclude then you have to add a condition like this by adding not:

Source https://stackoverflow.com/questions/68655457

QUESTION

How to model the rows in getData() since i have nested JSON data?

Asked 2021-Mar-31 at 02:46

I want to display these fields :name, age, addresses_id, addresses_city, addresses_primary for each person into data studio.

My JSON data

...

ANSWER

Answered 2021-Mar-31 at 02:46

As you already know, for each name of your dataset, you clearly have more than one row (one person has multiple addresses). Data Studio only accepts a single data for each field, since arrays are not supported at all. So you need to work on this.

There are some ways to solve this, but always keep in mind that:

getSchema() should return all available fields for your connector (the order doesn't really matter, since Data Studio always sort alphabetically the available fields)
getData() should return a list of values. But here the order is relevant: it should be the same as the parameter passed to getData() (which means the results should be dynamic, sometimes you'll return all values, sometimes not, and the order may change).

Solution 1: Return multiple rows per record

Since you can produce multiple rows for each name, just do it.

To achieve this, your field definition (=getSchema()) should include fields address_id, address_city and address_primary (you can also add address_order if you need to know the position of the address in the list).

Supposing getData() is called with all fields in the same order they were discribed, rows array should look like this:

Source https://stackoverflow.com/questions/66870044

QUESTION

How to read data from an excel and push into an array in asp.net?

Asked 2021-Feb-25 at 09:08

I am new to c# programming and would like to know how we can read data from an excel cell by cell. In the below code, I am getting an array of data from Column A of excel as pValue1= a;b;c;d%;e%;f%; Now, I want to push only the values with % at the end into a different array if the header of column A=ID. Also, I want to enclose each item in pValue1 with single quotes.

Input:

ID Name a roy b may c Jly d% nav e% nov f% lio

Expected output: pValue1= 'a';'b';'c' pValue3= d%e%f%

...

ANSWER

Answered 2021-Feb-25 at 09:08

Not sure if i understood your issue. I guess you have already loaded the excel into the DataTable and you now just want to split the Id-column into two separate lists. You can use LINQ:

Source https://stackoverflow.com/questions/66354274

QUESTION

How to convert a String to a searchable Array in dart?

Asked 2021-Feb-03 at 09:50

I have a String like Lion is the king I need to split it in such a way that it returns an array like this :

...

ANSWER

Answered 2021-Feb-03 at 08:37

By adding one to the splitList[i].length it should works:

Source https://stackoverflow.com/questions/66023769

Community Discussions, Code Snippets contain sources that include Stack Exchange Network

Vulnerabilities

No vulnerabilities reported

Install lio

Compilation will produce two dynamic libraries, which should be added to LD\_LIBRARY\_PATH and PATH environment variables. Then set LIOHOME environment variable, pointing to LIO location.
g2g/libg2g.so
lioamber/liblio-g2g.so
Compile LIO as indicated above. Be sure to check (or edit if needed) the /src/configure2 file in AMBER so that liolibs variable correctly points to LIO library folders. Configure and compile AMBER with the -lio option (see Amber installation instructions).
Compile LIO as indicated above.
Be sure to check (or edit if needed) the /src/configure2 file in AMBER so that liolibs variable correctly points to LIO library folders.
Configure and compile AMBER with the -lio option (see Amber installation instructions).
Done!
GROMACS is not yet officially supported on the other side, but we have our own up-to-date Gromacs repository with the files needed. 1. Compile LIO as indicated above. 2. Compile GROMACS as usual, but changing compilation flags (see Gromacs installation instructions):.
Done!
Currently there are two different implementations of the Libxc library, the original version ([here](http://www.tddft.org/programs/libxc/download/)) who runs all the functionals in cpu and the modified version ([here](https://gitlab.com/eduarditoperez/libxc/tree/cuda-integration)) who runs some functionals in gpu. This version of Lio has support for both libraries depending on wich one you’ll choose to use at runtime. You can use this version of Lio with both, one of none of the Libxc libraries. We’ll recommend to have both installed.
Download the libxc [cpu](http://www.tddft.org/programs/libxc/download/) library. We recomend you to use libxc version 4.0.4.
Compile and Install the cpu library (follow Libxc install instructions).
Download the libxc [gpu](https://gitlab.com/eduarditoperez/libxc/tree/cuda-integration) library.
Compile and Install the library (follow the Libxc-gpu install [instructions](https://github.com/MALBECC/lio/wiki/Libxc-with-CUDA-support-installation-guide#instalation-guide)). Both the gpu and cpu libraries had to be installed in the same folder.
In order for lio to compile with libxc, you’ll need to create and export two environment variables in LD_LIBRARY_PATH
Go to the Libxc (gpu) installation folder and copy the next files into the LIBXC_INCLUDES folder defined in the step 5.
Libxc has 3 compilation options for lio, those are
If you want to compile lio with libxc in GPU mode, type the following command
To validate the instalation, go to the integration-test folder located in lio/test/ and run the command make, this will compile and execute the integration test. After the execution of the test phase, you should see in the console:
To run the simulations using the functionals from libxc you’ll have to add the following variables in the *****.in files: