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This paper introduces FireWorks, a workflow software for running high-throughput calculation workflows at supercomputing centers. FireWorks has been used to complete over 50 million CPU-hours worth of computational chemistry and materials science calculations at the National Energy Research Supercomputing Center. It has been designed to serve the demanding high-throughput computing needs of these applications, with extensive support for (i) concurrent execution through job packing, (ii) failure detection and correction, (iii) provenance and reporting for long-running projects, (iv) automated duplicate detection, and (v) dynamic workflows (i.e., modifying the workflow graph during runtime). We have found that these features are highly relevant to enabling modern data-driven and high-throughput science applications, and we discuss our implementation strategy that rests on Python and NoSQL databases (MongoDB). Finally, we present performance data and limitations of our approach along with planned future work.

We present the Python Materials Genomics (pymatgen) library, a robust, open-source Python library for materials analysis. A key enabler in high-throughput computational materials science efforts is a robust set of software tools to perform initial setup for the calculations (e.g., generation of structures and necessary input files) and post-calculation analysis to derive useful material properties from raw calculated data. The pymatgen library aims to meet these needs by (1) defining core Python objects for materials data representation, (2) providing a well-tested set of structure and thermodynamic analyses relevant to many applications, and (3) establishing an open platform for researchers to collaboratively develop sophisticated analyses of materials data obtained both from first principles calculations and experiments. The pymatgen library also provides convenient tools to obtain useful materials data via the Materials Project's REpresentational State Transfer (REST) Application Programming Interface (API). As an example, using pymatgen's interface to the Materials Project's RESTful API and phasediagram package, we demonstrate how the phase and electrochemical stability of a recently synthesized material, Li 4SnS4, can be analyzed using a minimum of computing resources. We find that Li4SnS4 is a stable phase in the Li-Sn-S phase diagram (consistent with the fact that it can be synthesized), but the narrow range of lithium chemical potentials for which it is predicted to be stable would suggest that it is not intrinsically stable against typical electrodes used in lithium-ion batteries. © 2012 Elsevier B.V. All rights reserved.

Dans cet article, on se propose de présenter les premiers résultats de l'étude de la méthode d'évaluation des contraintes par mesure de déformations différées d'une carotte après son extraction. Le travail correspondant a été réalisé dans le cadre du projet ARTEP Fracturation hydraulique . Les principes de cette méthode et les quelques éléments d'interprétation récemment publiés dans la littérature sont exposés dans un premier temps. Les résultats de deux campagnes de mesures sur deux puits de la SNEA-P (Soudron, novembre 1985 et Lanot, juillet 1986) sont ensuite présentés. Ces essais ont mis en évidence que les déformations différées d'une carotte dues au relachement des contraintes sont effectivement mesurables. Cependant, une interprétation quantitative de ces mesures nécessite une amélioration des conditions expérimentales (stabilisation thermique, stabilisation de l'état de saturation). This article describes the first results of research on a method of evaluating stresses by measuring the differred deformations of a core sample after it has been extracted. The corresponding research was done within the framework of an ARTEP project on Hydraulic Fracturing . The principles of this method and several interpretation aspects published recently in the literature are described in the first part. Then the results of two measurement campaigns using two SNEA-P wells (Soudron in November 1985 and Lanot in July 1986) are described. These tests revealed that the differed deformations of a core sample due to the relaxing of stresses can effectively be measured. However, a quantitative interpretation of these measurements requires an improvement to be made in the experimental conditions (thermal stabilization, stabilization of the state of saturation).